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

C21H20FN7OS — CID 58440245

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

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 58440245) has the molecular formula C21H20FN7OS and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
• PubChem CID: 58440245
• Molecular Formula: C21H20FN7OS
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.14
• IUPAC Name: 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
• SMILES: N#Cc1ccc(N2CCC(Nc3cc(Cc4nccs4)ncc3C(N)=O)[C@@H](F)C2)nc1
• InChI: InChI=1S/C21H20FN7OS/c22-16-12-29(19-2-1-13(9-23)10-27-19)5-3-17(16)28-18-7-14(8-20-25-4-6-31-20)26-11-15(18)21(24)30/h1-2,4,6-7,10-11,16-17H,3,5,8,12H2,(H2,24,30)(H,26,28)/t16-,17?/m0/s1
• InChIKey: QVBBVUIBRIQCMI-BHWOMJMDSA-N
• XLogP: 2.52
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.52
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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?

The IUPAC name of 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide (CID 58440245) is 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is N#Cc1ccc(N2CCC(Nc3cc(Cc4nccs4)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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide?

The InChIKey is QVBBVUIBRIQCMI-BHWOMJMDSA-N. The full InChI is InChI=1S/C21H20FN7OS/c22-16-12-29(19-2-1-13(9-23)10-27-19)5-3-17(16)28-18-7-14(8-20-25-4-6-31-20)26-11-15(18)21(24)30/h1-2,4,6-7,10-11,16-17H,3,5,8,12H2,(H2,24,30)(H,26,28)/t16-,17?/m0/s1.

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

4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-6-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 2.52, 6 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-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58440245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).