5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide

C29H31F3N4O2 — CID 91011144

About 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide

5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide (PubChem CID 91011144) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide
• PubChem CID: 91011144
• Molecular Formula: C29H31F3N4O2
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.24
• IUPAC Name: 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide
• SMILES: O=C(CCCCN1CCC(c2c[nH]c3nccc(Cc4ccco4)c23)CC1)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H31F3N4O2/c30-29(31,32)22-6-8-23(9-7-22)35-26(37)5-1-2-14-36-15-11-20(12-16-36)25-19-34-28-27(25)21(10-13-33-28)18-24-4-3-17-38-24/h3-4,6-10,13,17,19-20H,1-2,5,11-12,14-16,18H2,(H,33,34)(H,35,37)
• InChIKey: MAYGKPCAQPRZFG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide?

The IUPAC name of 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide (CID 91011144) is 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide.

What is the SMILES notation for 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide?

The canonical SMILES for 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide is O=C(CCCCN1CCC(c2c[nH]c3nccc(Cc4ccco4)c23)CC1)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide?

The InChIKey is MAYGKPCAQPRZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c30-29(31,32)22-6-8-23(9-7-22)35-26(37)5-1-2-14-36-15-11-20(12-16-36)25-19-34-28-27(25)21(10-13-33-28)18-24-4-3-17-38-24/h3-4,6-10,13,17,19-20H,1-2,5,11-12,14-16,18H2,(H,33,34)(H,35,37).

What are the key properties of 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide?

5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide has a molecular weight of 524.59 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(furan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]pentanamide is sourced from PubChem (CID 91011144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).