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

C30H27FN6OS — CID 58439915

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

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 58439915) has the molecular formula C30H27FN6OS and a molecular weight of 538.65 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 58439915
• Molecular Formula: C30H27FN6OS
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.20
• IUPAC Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide
• SMILES: N#Cc1ccc(N2CCC(Nc3cc(Cc4ccc(Sc5ccccc5)cc4)ncc3C(N)=O)[C@@H](F)C2)nc1
• InChI: InChI=1S/C30H27FN6OS/c31-26-19-37(29-11-8-21(16-32)17-35-29)13-12-27(26)36-28-15-22(34-18-25(28)30(33)38)14-20-6-9-24(10-7-20)39-23-4-2-1-3-5-23/h1-11,15,17-18,26-27H,12-14,19H2,(H2,33,38)(H,34,36)/t26-,27?/m0/s1
• InChIKey: RNXPHMAVQROAMI-QBHOUYDASA-N
• XLogP: 5.22
• TPSA: 107.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide (CID 58439915) is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)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-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide is N#Cc1ccc(N2CCC(Nc3cc(Cc4ccc(Sc5ccccc5)cc4)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-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide?

The InChIKey is RNXPHMAVQROAMI-QBHOUYDASA-N. The full InChI is InChI=1S/C30H27FN6OS/c31-26-19-37(29-11-8-21(16-32)17-35-29)13-12-27(26)36-28-15-22(34-18-25(28)30(33)38)14-20-6-9-24(10-7-20)39-23-4-2-1-3-5-23/h1-11,15,17-18,26-27H,12-14,19H2,(H2,33,38)(H,34,36)/t26-,27?/m0/s1.

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

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-[(4-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-phenylsulfanylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58439915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).