2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C24H25ClF3N3O2 — CID 53341429

About 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53341429) has the molecular formula C24H25ClF3N3O2 and a molecular weight of 479.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 53341429
• Molecular Formula: C24H25ClF3N3O2
• Molecular Weight: 479.93 g/mol
• Exact Mass: 479.16
• IUPAC Name: 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
• SMILES: CC1(C)C(=O)N(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ncccc21
• InChI: InChI=1S/C24H25ClF3N3O2/c1-23(2)18-4-3-11-29-20(18)31(22(23)33)13-14-5-8-16(9-6-14)30-21(32)17-12-15(24(26,27)28)7-10-19(17)25/h3-4,7,10-12,14,16H,5-6,8-9,13H2,1-2H3,(H,30,32)
• InChIKey: KQJDCSQJNZISOP-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53341429) is 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CC1(C)C(=O)N(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2ncccc21.

What is the InChIKey of 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?

The InChIKey is KQJDCSQJNZISOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O2/c1-23(2)18-4-3-11-29-20(18)31(22(23)33)13-14-5-8-16(9-6-14)30-21(32)17-12-15(24(26,27)28)7-10-19(17)25/h3-4,7,10-12,14,16H,5-6,8-9,13H2,1-2H3,(H,30,32).

What are the key properties of 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?

2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 479.93 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[(3,3-dimethyl-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53341429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).