(5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

C35H40ClF2N7O2 — CID 166630225

IUPAC(5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCC1NC(=O)[C@@H]2CC2CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(Cl)c4n3C3CC3)cc3ccc1nc32
InChIInChI=1S/C35H40ClF2N7O2/c1-18-27-10-7-21-16-29(44(31(21)41-27)17-35(37,38)11-3-5-20-13-24(20)33(46)40-18)32-42-28-15-22(14-25(36)30(28)45(32)23-8-9-23)34(47)43-12-4-6-26(39)19(43)2/h7,10,14-16,18-20,23-24,26H,3-6,8-9,11-13,17,39H2,1-2H3,(H,40,46)/t18?,19-,20?,24-,26-/m1/s1
InChIKeyKSRIRFYXGRVHIQ-NHFPRBITSA-N
MW664.20 g/mol
LogP6.63
Rot. Bonds3

About (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

(5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (PubChem CID 166630225) has the molecular formula C35H40ClF2N7O2 and a molecular weight of 664.20 g/mol. Its IUPAC name is (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

Molecular Properties

Compound Name(5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
PubChem CID166630225
Molecular FormulaC35H40ClF2N7O2
Molecular Weight664.20 g/mol
Exact Mass663.29
IUPAC Name(5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
SMILESCC1NC(=O)[C@@H]2CC2CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(Cl)c4n3C3CC3)cc3ccc1nc32
InChIInChI=1S/C35H40ClF2N7O2/c1-18-27-10-7-21-16-29(44(31(21)41-27)17-35(37,38)11-3-5-20-13-24(20)33(46)40-18)32-42-28-15-22(14-25(36)30(28)45(32)23-8-9-23)34(47)43-12-4-6-26(39)19(43)2/h7,10,14-16,18-20,23-24,26H,3-6,8-9,11-13,17,39H2,1-2H3,(H,40,46)/t18?,19-,20?,24-,26-/m1/s1
InChIKeyKSRIRFYXGRVHIQ-NHFPRBITSA-N
XLogP6.63
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.20
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The IUPAC name of (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (CID 166630225) is (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.
What is the SMILES notation for (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The canonical SMILES for (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is CC1NC(=O)[C@@H]2CC2CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5CCC[C@@H](N)[C@H]5C)cc(Cl)c4n3C3CC3)cc3ccc1nc32.
What is the InChIKey of (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
The InChIKey is KSRIRFYXGRVHIQ-NHFPRBITSA-N. The full InChI is InChI=1S/C35H40ClF2N7O2/c1-18-27-10-7-21-16-29(44(31(21)41-27)17-35(37,38)11-3-5-20-13-24(20)33(46)40-18)32-42-28-15-22(14-25(36)30(28)45(32)23-8-9-23)34(47)43-12-4-6-26(39)19(43)2/h7,10,14-16,18-20,23-24,26H,3-6,8-9,11-13,17,39H2,1-2H3,(H,40,46)/t18?,19-,20?,24-,26-/m1/s1.
What are the key properties of (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?
(5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one has a molecular weight of 664.20 g/mol, XLogP of 6.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-chloro-1-cyclopropylbenzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is sourced from PubChem (CID 166630225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).