3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide

C27H28F3N5O3 — CID 118977740

About 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide

3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (PubChem CID 118977740) has the molecular formula C27H28F3N5O3 and a molecular weight of 527.55 g/mol. Its IUPAC name is 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
• PubChem CID: 118977740
• Molecular Formula: C27H28F3N5O3
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.21
• IUPAC Name: 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)[C@H](C)C(F)(F)F)CC4)cn3C)c2C)cc1C#N
• InChI: InChI=1S/C27H28F3N5O3/c1-15-21(33-25(36)18-5-6-22(38-4)19(11-18)12-31)13-32-24-23(15)20(14-34(24)3)17-7-9-35(10-8-17)26(37)16(2)27(28,29)30/h5-6,11,13-14,16-17H,7-10H2,1-4H3,(H,33,36)/t16-/m0/s1
• InChIKey: AYPNVKAZKVLUII-INIZCTEOSA-N
• XLogP: 4.92
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

The IUPAC name of 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide (CID 118977740) is 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide.

What is the SMILES notation for 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

The canonical SMILES for 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)[C@H](C)C(F)(F)F)CC4)cn3C)c2C)cc1C#N.

What is the InChIKey of 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

The InChIKey is AYPNVKAZKVLUII-INIZCTEOSA-N. The full InChI is InChI=1S/C27H28F3N5O3/c1-15-21(33-25(36)18-5-6-22(38-4)19(11-18)12-31)13-32-24-23(15)20(14-34(24)3)17-7-9-35(10-8-17)26(37)16(2)27(28,29)30/h5-6,11,13-14,16-17H,7-10H2,1-4H3,(H,33,36)/t16-/m0/s1.

What are the key properties of 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide?

3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide has a molecular weight of 527.55 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[1,4-dimethyl-3-[1-[(2S)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 118977740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).