(3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide

C30H35ClN6O2 — CID 175375160

About (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide

(3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide (PubChem CID 175375160) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
• PubChem CID: 175375160
• Molecular Formula: C30H35ClN6O2
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.25
• IUPAC Name: (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide
• SMILES: CCOC1(c2cccnc2)C=CC(C2(NC(=O)[C@H]3CCN(C)C3)CCN(c3ccc(Cl)cc3C#N)CC2)=CN1
• InChI: InChI=1S/C30H35ClN6O2/c1-3-39-30(25-5-4-13-33-19-25)10-8-24(20-34-30)29(35-28(38)22-9-14-36(2)21-22)11-15-37(16-12-29)27-7-6-26(31)17-23(27)18-32/h4-8,10,13,17,19-20,22,34H,3,9,11-12,14-16,21H2,1-2H3,(H,35,38)/t22-,30?/m0/s1
• InChIKey: CDYNNLCOQNFOPD-VUUJKMBOSA-N
• XLogP: 3.95
• TPSA: 93.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide (CID 175375160) is (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide is CCOC1(c2cccnc2)C=CC(C2(NC(=O)[C@H]3CCN(C)C3)CCN(c3ccc(Cl)cc3C#N)CC2)=CN1.

What is the InChIKey of (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide?

The InChIKey is CDYNNLCOQNFOPD-VUUJKMBOSA-N. The full InChI is InChI=1S/C30H35ClN6O2/c1-3-39-30(25-5-4-13-33-19-25)10-8-24(20-34-30)29(35-28(38)22-9-14-36(2)21-22)11-15-37(16-12-29)27-7-6-26(31)17-23(27)18-32/h4-8,10,13,17,19-20,22,34H,3,9,11-12,14-16,21H2,1-2H3,(H,35,38)/t22-,30?/m0/s1.

What are the key properties of (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide?

(3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide has a molecular weight of 547.10 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(4-chloro-2-cyanophenyl)-4-(6-ethoxy-6-pyridin-3-yl-1H-pyridin-3-yl)piperidin-4-yl]-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 175375160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).