4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine

C62H53F6N11O7 — CID 157055178

IUPAC4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine
SMILESC.NCc1ccccn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5ccccn5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H23F3N6O3.C25H18F3N3O4.C6H8N2.CH4/c31-30(32,33)24-15-21(19-6-8-20(9-7-19)29(41)39-38-26-3-1-2-12-35-26)13-22-14-23(42-28(22)24)17-37-27(40)11-5-18-4-10-25(34)36-16-18;26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14;7-5-6-3-1-2-4-8-6;/h1-16H,17H2,(H2,34,36)(H,35,38)(H,37,40)(H,39,41);1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34);1-4H,5,7H2;1H4/b11-5+;8-2+;;
InChIKeyAARANKYPMPDOHS-IULZJLTFSA-N
MW1178.16 g/mol
LogP11.88
Rot. Bonds15

About 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine

4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine (PubChem CID 157055178) has the molecular formula C62H53F6N11O7 and a molecular weight of 1178.16 g/mol. Its IUPAC name is 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine.

Molecular Properties

Compound Name4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine
PubChem CID157055178
Molecular FormulaC62H53F6N11O7
Molecular Weight1178.16 g/mol
Exact Mass1177.40
IUPAC Name4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine
SMILESC.NCc1ccccn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5ccccn5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3o2)cn1
InChIInChI=1S/C30H23F3N6O3.C25H18F3N3O4.C6H8N2.CH4/c31-30(32,33)24-15-21(19-6-8-20(9-7-19)29(41)39-38-26-3-1-2-12-35-26)13-22-14-23(42-28(22)24)17-37-27(40)11-5-18-4-10-25(34)36-16-18;26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14;7-5-6-3-1-2-4-8-6;/h1-16H,17H2,(H2,34,36)(H,35,38)(H,37,40)(H,39,41);1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34);1-4H,5,7H2;1H4/b11-5+;8-2+;;
InChIKeyAARANKYPMPDOHS-IULZJLTFSA-N
XLogP11.88
TPSA292.53 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001178.16
LogP ≤ 511.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine with MolForge

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Related Compounds

Padnarsertib
CID 117779453
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763573
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]propanamide
CID 132274742
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-isoquinolin-6-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763457
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)pyridin-2-yl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763458
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4,4-difluoropiperidine-1-carbonyl)-3-fluoropyridin-2-yl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763570
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763576
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763910
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-2-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86763916
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)-2-fluorophenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764022
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[5-fluoro-6-(morpholine-4-carbonyl)pyridin-2-yl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764131
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(2,2-dimethylpiperazine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 86764237

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine?
The IUPAC name of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine (CID 157055178) is 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine.
What is the SMILES notation for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine?
The canonical SMILES for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine is C.NCc1ccccn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)NNc5ccccn5)cc4)cc(C(F)(F)F)c3o2)cn1.Nc1ccc(/C=C/C(=O)NCc2cc3cc(-c4ccc(C(=O)O)cc4)cc(C(F)(F)F)c3o2)cn1.
What is the InChIKey of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine?
The InChIKey is AARANKYPMPDOHS-IULZJLTFSA-N. The full InChI is InChI=1S/C30H23F3N6O3.C25H18F3N3O4.C6H8N2.CH4/c31-30(32,33)24-15-21(19-6-8-20(9-7-19)29(41)39-38-26-3-1-2-12-35-26)13-22-14-23(42-28(22)24)17-37-27(40)11-5-18-4-10-25(34)36-16-18;26-25(27,28)20-11-17(15-3-5-16(6-4-15)24(33)34)9-18-10-19(35-23(18)20)13-31-22(32)8-2-14-1-7-21(29)30-12-14;7-5-6-3-1-2-4-8-6;/h1-16H,17H2,(H2,34,36)(H,35,38)(H,37,40)(H,39,41);1-12H,13H2,(H2,29,30)(H,31,32)(H,33,34);1-4H,5,7H2;1H4/b11-5+;8-2+;;.
What are the key properties of 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine?
4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine has a molecular weight of 1178.16 g/mol, XLogP of 11.88, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoic acid;(E)-3-(6-amino-3-pyridinyl)-N-[[5-[4-[(pyridin-2-ylamino)carbamoyl]phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;pyridin-2-ylmethanamine is sourced from PubChem (CID 157055178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).