N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide

C29H34FN5O — CID 125159053

About N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide

N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 125159053) has the molecular formula C29H34FN5O and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide
• PubChem CID: 125159053
• Molecular Formula: C29H34FN5O
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.27
• IUPAC Name: N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cccc(N2CCC(NC[C@H](c3ccc(F)cc3)N3CCCC3)CC2)c1)c1cccnc1
• InChI: InChI=1S/C29H34FN5O/c30-24-10-8-22(9-11-24)28(35-15-1-2-16-35)21-32-25-12-17-34(18-13-25)27-7-3-6-26(19-27)33-29(36)23-5-4-14-31-20-23/h3-11,14,19-20,25,28,32H,1-2,12-13,15-18,21H2,(H,33,36)/t28-/m1/s1
• InChIKey: CKYUZGQIFZEWLR-MUUNZHRXSA-N
• XLogP: 4.87
• TPSA: 60.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide (CID 125159053) is N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(N2CCC(NC[C@H](c3ccc(F)cc3)N3CCCC3)CC2)c1)c1cccnc1.

What is the InChIKey of N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide?

The InChIKey is CKYUZGQIFZEWLR-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H34FN5O/c30-24-10-8-22(9-11-24)28(35-15-1-2-16-35)21-32-25-12-17-34(18-13-25)27-7-3-6-26(19-27)33-29(36)23-5-4-14-31-20-23/h3-11,14,19-20,25,28,32H,1-2,12-13,15-18,21H2,(H,33,36)/t28-/m1/s1.

What are the key properties of N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide?

N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(2S)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]amino]piperidin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 125159053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).