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

C29H31FN8O2 — CID 58439937

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

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide (PubChem CID 58439937) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide
• PubChem CID: 58439937
• Molecular Formula: C29H31FN8O2
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.26
• IUPAC Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide
• SMILES: N#Cc1ccc(N2CC[C@@H](Nc3cc(Cc4ccc(N5CCCCCC5=O)cn4)ncc3C(N)=O)[C@@H](F)C2)nc1
• InChI: InChI=1S/C29H31FN8O2/c30-24-18-37(27-8-5-19(14-31)15-35-27)11-9-25(24)36-26-13-21(34-17-23(26)29(32)40)12-20-6-7-22(16-33-20)38-10-3-1-2-4-28(38)39/h5-8,13,15-17,24-25H,1-4,9-12,18H2,(H2,32,40)(H,34,36)/t24-,25+/m0/s1
• InChIKey: XHSOZEJSWGBIIN-LOSJGSFVSA-N
• XLogP: 3.37
• TPSA: 141.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	3.37
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-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide?

The IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide (CID 58439937) is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide is N#Cc1ccc(N2CC[C@@H](Nc3cc(Cc4ccc(N5CCCCCC5=O)cn4)ncc3C(N)=O)[C@@H](F)C2)nc1.

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

The InChIKey is XHSOZEJSWGBIIN-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H31FN8O2/c30-24-18-37(27-8-5-19(14-31)15-35-27)11-9-25(24)36-26-13-21(34-17-23(26)29(32)40)12-20-6-7-22(16-33-20)38-10-3-1-2-4-28(38)39/h5-8,13,15-17,24-25H,1-4,9-12,18H2,(H2,32,40)(H,34,36)/t24-,25+/m0/s1.

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

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 3.37, 7 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-[[5-(2-oxoazepan-1-yl)-2-pyridinyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58439937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).