5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

C29H27ClF2N6O2 — CID 146172431

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1c[nH]c2ncc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)F)CC4)c4ccccc43)cc12
InChIInChI=1S/C29H27ClF2N6O2/c1-16-12-34-27-21(16)11-20(14-35-27)38-24-5-3-2-4-23(24)37(29(38)40)15-17-6-8-19(9-7-17)36-28(39)22-10-18(30)13-33-25(22)26(31)32/h2-5,10-14,17,19,26H,6-9,15H2,1H3,(H,34,35)(H,36,39)
InChIKeyXNCNSFIIMCUPHU-UHFFFAOYSA-N
MW565.02 g/mol
LogP5.95
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide

5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (PubChem CID 146172431) has the molecular formula C29H27ClF2N6O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
PubChem CID146172431
Molecular FormulaC29H27ClF2N6O2
Molecular Weight565.02 g/mol
Exact Mass564.19
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide
SMILESCc1c[nH]c2ncc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)F)CC4)c4ccccc43)cc12
InChIInChI=1S/C29H27ClF2N6O2/c1-16-12-34-27-21(16)11-20(14-35-27)38-24-5-3-2-4-23(24)37(29(38)40)15-17-6-8-19(9-7-17)36-28(39)22-10-18(30)13-33-25(22)26(31)32/h2-5,10-14,17,19,26H,6-9,15H2,1H3,(H,34,35)(H,36,39)
InChIKeyXNCNSFIIMCUPHU-UHFFFAOYSA-N
XLogP5.95
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide (CID 146172431) is 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is Cc1c[nH]c2ncc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)F)CC4)c4ccccc43)cc12.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
The InChIKey is XNCNSFIIMCUPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N6O2/c1-16-12-34-27-21(16)11-20(14-35-27)38-24-5-3-2-4-23(24)37(29(38)40)15-17-6-8-19(9-7-17)36-28(39)22-10-18(30)13-33-25(22)26(31)32/h2-5,10-14,17,19,26H,6-9,15H2,1H3,(H,34,35)(H,36,39).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide?
5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide has a molecular weight of 565.02 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 146172431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).