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

C23H23ClF3N3O2 — CID 53341170

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

2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 53341170) has the molecular formula C23H23ClF3N3O2 and a molecular weight of 465.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 53341170
• Molecular Formula: C23H23ClF3N3O2
• Molecular Weight: 465.90 g/mol
• Exact Mass: 465.14
• IUPAC Name: 2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
• SMILES: CC1C(=O)N(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc21
• InChI: InChI=1S/C23H23ClF3N3O2/c1-13-20-19(3-2-10-28-20)30(22(13)32)12-14-4-7-16(8-5-14)29-21(31)17-11-15(23(25,26)27)6-9-18(17)24/h2-3,6,9-11,13-14,16H,4-5,7-8,12H2,1H3,(H,29,31)
• InChIKey: PBEQDEJVLWNACC-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.90
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 53341170) is 2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CC1C(=O)N(CC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c2cccnc21.

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

The InChIKey is PBEQDEJVLWNACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2/c1-13-20-19(3-2-10-28-20)30(22(13)32)12-14-4-7-16(8-5-14)29-21(31)17-11-15(23(25,26)27)6-9-18(17)24/h2-3,6,9-11,13-14,16H,4-5,7-8,12H2,1H3,(H,29,31).

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

2-chloro-N-[4-[(3-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 465.90 g/mol, XLogP of 5.19, 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-methyl-2-oxo-3H-pyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 53341170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).