4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide

C32H38FN7O2 — CID 58440050

About 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide (PubChem CID 58440050) has the molecular formula C32H38FN7O2 and a molecular weight of 571.70 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide
• PubChem CID: 58440050
• Molecular Formula: C32H38FN7O2
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.31
• IUPAC Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide
• SMILES: COC1CCN(CCc2ccc(Cc3cc(NC4CCN(c5ccc(C#N)cn5)C[C@@H]4F)c(C(N)=O)cn3)cc2)CC1
• InChI: InChI=1S/C32H38FN7O2/c1-42-26-9-13-39(14-10-26)12-8-22-2-4-23(5-3-22)16-25-17-30(27(20-36-25)32(35)41)38-29-11-15-40(21-28(29)33)31-7-6-24(18-34)19-37-31/h2-7,17,19-20,26,28-29H,8-16,21H2,1H3,(H2,35,41)(H,36,38)/t28-,29?/m0/s1
• InChIKey: IBHSWTZQKIOKML-XLTVJXRZSA-N
• XLogP: 3.72
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide (CID 58440050) is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide is COC1CCN(CCc2ccc(Cc3cc(NC4CCN(c5ccc(C#N)cn5)C[C@@H]4F)c(C(N)=O)cn3)cc2)CC1.

What is the InChIKey of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide?

The InChIKey is IBHSWTZQKIOKML-XLTVJXRZSA-N. The full InChI is InChI=1S/C32H38FN7O2/c1-42-26-9-13-39(14-10-26)12-8-22-2-4-23(5-3-22)16-25-17-30(27(20-36-25)32(35)41)38-29-11-15-40(21-28(29)33)31-7-6-24(18-34)19-37-31/h2-7,17,19-20,26,28-29H,8-16,21H2,1H3,(H2,35,41)(H,36,38)/t28-,29?/m0/s1.

What are the key properties of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide?

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[4-[2-(4-methoxypiperidin-1-yl)ethyl]phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58440050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).