3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C29H30F3N5O2 — CID 118981760

About 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118981760) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
• PubChem CID: 118981760
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
• SMILES: CC1CCCC1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1
• InChI: InChI=1S/C29H30F3N5O2/c1-17-5-3-8-21(17)28(39)37-11-9-19(10-12-37)22-16-36(2)26-24(22)25(29(30,31)32)23(15-34-26)35-27(38)20-7-4-6-18(13-20)14-33/h4,6-7,13,15-17,19,21H,3,5,8-12H2,1-2H3,(H,35,38)
• InChIKey: KUBCBUVYWUFDBD-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The IUPAC name of 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118981760) is 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

What is the SMILES notation for 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The canonical SMILES for 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is CC1CCCC1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1.

What is the InChIKey of 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

The InChIKey is KUBCBUVYWUFDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-17-5-3-8-21(17)28(39)37-11-9-19(10-12-37)22-16-36(2)26-24(22)25(29(30,31)32)23(15-34-26)35-27(38)20-7-4-6-18(13-20)14-33/h4,6-7,13,15-17,19,21H,3,5,8-12H2,1-2H3,(H,35,38).

What are the key properties of 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?

3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 537.59 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 118981760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).