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

C29H26ClF3N6O2 — CID 146172450

IUPAC5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1c[nH]c2ncc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)(F)F)CC4)c4ccccc43)cc12
InChIInChI=1S/C29H26ClF3N6O2/c1-16-12-35-26-21(16)11-20(14-36-26)39-24-5-3-2-4-23(24)38(28(39)41)15-17-6-8-19(9-7-17)37-27(40)22-10-18(30)13-34-25(22)29(31,32)33/h2-5,10-14,17,19H,6-9,15H2,1H3,(H,35,36)(H,37,40)
InChIKeyLETKCEJZZRHZMY-UHFFFAOYSA-N
MW583.01 g/mol
LogP6.03
Rot. Bonds5

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

5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 146172450) has the molecular formula C29H26ClF3N6O2 and a molecular weight of 583.01 g/mol. Its IUPAC name is 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID146172450
Molecular FormulaC29H26ClF3N6O2
Molecular Weight583.01 g/mol
Exact Mass582.18
IUPAC Name5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1c[nH]c2ncc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)(F)F)CC4)c4ccccc43)cc12
InChIInChI=1S/C29H26ClF3N6O2/c1-16-12-35-26-21(16)11-20(14-36-26)39-24-5-3-2-4-23(24)38(28(39)41)15-17-6-8-19(9-7-17)37-27(40)22-10-18(30)13-34-25(22)29(31,32)33/h2-5,10-14,17,19H,6-9,15H2,1H3,(H,35,36)(H,37,40)
InChIKeyLETKCEJZZRHZMY-UHFFFAOYSA-N
XLogP6.03
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.01
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 146172450) is 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide is Cc1c[nH]c2ncc(-n3c(=O)n(CC4CCC(NC(=O)c5cc(Cl)cnc5C(F)(F)F)CC4)c4ccccc43)cc12.
What is the InChIKey of 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LETKCEJZZRHZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O2/c1-16-12-35-26-21(16)11-20(14-36-26)39-24-5-3-2-4-23(24)38(28(39)41)15-17-6-8-19(9-7-17)37-27(40)22-10-18(30)13-34-25(22)29(31,32)33/h2-5,10-14,17,19H,6-9,15H2,1H3,(H,35,36)(H,37,40).
What are the key properties of 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 583.01 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-oxobenzimidazol-1-yl]methyl]cyclohexyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146172450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).