(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

C173H165Cl6F3N28O20 — CID 157352923

IUPAC(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESC=C(c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c(F)c1)N1CCOCC1.C=C(c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cn1)N1CCOCC1.Nc1ccc(/C=C/C(=O)NCC2Cc3c(-c4cc(F)c(C(=O)N5CCOCC5)c(F)c4)ccc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)CN5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)NNc5cnccn5)cc4)cc(Cl)c3O2)cn1
InChIInChI=1S/C30H29ClN4O4.C30H31ClN4O3.C29H28ClFN4O3.C28H25ClF2N4O4.C28H24ClN7O3.C28H28ClN5O3/c31-25-16-22(20-6-8-21(9-7-20)28(37)30(38)35-12-2-1-3-13-35)14-23-15-24(39-29(23)25)18-34-27(36)11-5-19-4-10-26(32)33-17-19;31-26-16-23(21-6-8-22(9-7-21)27(36)19-35-12-2-1-3-13-35)14-24-15-25(38-30(24)26)18-34-29(37)11-5-20-4-10-28(32)33-17-20;1-18(35-10-12-37-13-11-35)20-4-5-23(26(31)14-20)22-6-7-25(30)29-24(22)15-21(38-29)17-34-28(36)9-3-19-2-8-27(32)33-16-19;29-21-4-3-19(17-11-22(30)26(23(31)12-17)28(37)35-7-9-38-10-8-35)20-13-18(39-27(20)21)15-34-25(36)6-2-16-1-5-24(32)33-14-16;29-23-13-20(18-3-5-19(6-4-18)28(38)36-35-25-16-31-9-10-32-25)11-21-12-22(39-27(21)23)15-34-26(37)8-2-17-1-7-24(30)33-14-17;1-18(34-10-12-36-13-11-34)25-7-4-20(16-31-25)22-5-6-24(29)28-23(22)14-21(37-28)17-33-27(35)9-3-19-2-8-26(30)32-15-19/h4-11,14,16-17,24H,1-3,12-13,15,18H2,(H2,32,33)(H,34,36);4-11,14,16-17,25H,1-3,12-13,15,18-19H2,(H2,32,33)(H,34,37);2-9,14,16,21H,1,10-13,15,17H2,(H2,32,33)(H,34,36);1-6,11-12,14,18H,7-10,13,15H2,(H2,32,33)(H,34,36);1-11,13-14,16,22H,12,15H2,(H2,30,33)(H,32,35)(H,34,37)(H,36,38);2-9,15-16,21H,1,10-14,17H2,(H2,30,32)(H,33,35)/b2*11-5+;9-3+;6-2+;8-2+;9-3+
InChIKeyBHSZPRKJUKLRNS-RJQTVUBZSA-N
MW3226.11 g/mol
LogP25.00
Rot. Bonds43

About (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (PubChem CID 157352923) has the molecular formula C173H165Cl6F3N28O20 and a molecular weight of 3226.11 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
PubChem CID157352923
Molecular FormulaC173H165Cl6F3N28O20
Molecular Weight3226.11 g/mol
Exact Mass3221.08
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
SMILESC=C(c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c(F)c1)N1CCOCC1.C=C(c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cn1)N1CCOCC1.Nc1ccc(/C=C/C(=O)NCC2Cc3c(-c4cc(F)c(C(=O)N5CCOCC5)c(F)c4)ccc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)CN5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)NNc5cnccn5)cc4)cc(Cl)c3O2)cn1
InChIInChI=1S/C30H29ClN4O4.C30H31ClN4O3.C29H28ClFN4O3.C28H25ClF2N4O4.C28H24ClN7O3.C28H28ClN5O3/c31-25-16-22(20-6-8-21(9-7-20)28(37)30(38)35-12-2-1-3-13-35)14-23-15-24(39-29(23)25)18-34-27(36)11-5-19-4-10-26(32)33-17-19;31-26-16-23(21-6-8-22(9-7-21)27(36)19-35-12-2-1-3-13-35)14-24-15-25(38-30(24)26)18-34-29(37)11-5-20-4-10-28(32)33-17-20;1-18(35-10-12-37-13-11-35)20-4-5-23(26(31)14-20)22-6-7-25(30)29-24(22)15-21(38-29)17-34-28(36)9-3-19-2-8-27(32)33-16-19;29-21-4-3-19(17-11-22(30)26(23(31)12-17)28(37)35-7-9-38-10-8-35)20-13-18(39-27(20)21)15-34-25(36)6-2-16-1-5-24(32)33-14-16;29-23-13-20(18-3-5-19(6-4-18)28(38)36-35-25-16-31-9-10-32-25)11-21-12-22(39-27(21)23)15-34-26(37)8-2-17-1-7-24(30)33-14-17;1-18(34-10-12-36-13-11-34)25-7-4-20(16-31-25)22-5-6-24(29)28-23(22)14-21(37-28)17-33-27(35)9-3-19-2-8-26(30)32-15-19/h4-11,14,16-17,24H,1-3,12-13,15,18H2,(H2,32,33)(H,34,36);4-11,14,16-17,25H,1-3,12-13,15,18-19H2,(H2,32,33)(H,34,37);2-9,14,16,21H,1,10-13,15,17H2,(H2,32,33)(H,34,36);1-6,11-12,14,18H,7-10,13,15H2,(H2,32,33)(H,34,36);1-11,13-14,16,22H,12,15H2,(H2,30,33)(H,32,35)(H,34,37)(H,36,38);2-9,15-16,21H,1,10-14,17H2,(H2,30,32)(H,33,35)/b2*11-5+;9-3+;6-2+;8-2+;9-3+
InChIKeyBHSZPRKJUKLRNS-RJQTVUBZSA-N
XLogP25.00
TPSA655.41 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds43
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003226.11
LogP ≤ 525.00
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide (CID 157352923) is (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is C=C(c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c(F)c1)N1CCOCC1.C=C(c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cn1)N1CCOCC1.Nc1ccc(/C=C/C(=O)NCC2Cc3c(-c4cc(F)c(C(=O)N5CCOCC5)c(F)c4)ccc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)CN5CCCCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(=O)NNc5cnccn5)cc4)cc(Cl)c3O2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
The InChIKey is BHSZPRKJUKLRNS-RJQTVUBZSA-N. The full InChI is InChI=1S/C30H29ClN4O4.C30H31ClN4O3.C29H28ClFN4O3.C28H25ClF2N4O4.C28H24ClN7O3.C28H28ClN5O3/c31-25-16-22(20-6-8-21(9-7-20)28(37)30(38)35-12-2-1-3-13-35)14-23-15-24(39-29(23)25)18-34-27(36)11-5-19-4-10-26(32)33-17-19;31-26-16-23(21-6-8-22(9-7-21)27(36)19-35-12-2-1-3-13-35)14-24-15-25(38-30(24)26)18-34-29(37)11-5-20-4-10-28(32)33-17-20;1-18(35-10-12-37-13-11-35)20-4-5-23(26(31)14-20)22-6-7-25(30)29-24(22)15-21(38-29)17-34-28(36)9-3-19-2-8-27(32)33-16-19;29-21-4-3-19(17-11-22(30)26(23(31)12-17)28(37)35-7-9-38-10-8-35)20-13-18(39-27(20)21)15-34-25(36)6-2-16-1-5-24(32)33-14-16;29-23-13-20(18-3-5-19(6-4-18)28(38)36-35-25-16-31-9-10-32-25)11-21-12-22(39-27(21)23)15-34-26(37)8-2-17-1-7-24(30)33-14-17;1-18(34-10-12-36-13-11-34)25-7-4-20(16-31-25)22-5-6-24(29)28-23(22)14-21(37-28)17-33-27(35)9-3-19-2-8-26(30)32-15-19/h4-11,14,16-17,24H,1-3,12-13,15,18H2,(H2,32,33)(H,34,36);4-11,14,16-17,25H,1-3,12-13,15,18-19H2,(H2,32,33)(H,34,37);2-9,14,16,21H,1,10-13,15,17H2,(H2,32,33)(H,34,36);1-6,11-12,14,18H,7-10,13,15H2,(H2,32,33)(H,34,36);1-11,13-14,16,22H,12,15H2,(H2,30,33)(H,32,35)(H,34,37)(H,36,38);2-9,15-16,21H,1,10-14,17H2,(H2,30,32)(H,33,35)/b2*11-5+;9-3+;6-2+;8-2+;9-3+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide?
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide has a molecular weight of 3226.11 g/mol, XLogP of 25.00, 43 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3,5-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[2-fluoro-4-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[6-(1-morpholin-4-ylethenyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-oxo-2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(2-piperidin-1-ylacetyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-[(pyrazin-2-ylamino)carbamoyl]phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 157352923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).