1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C21H22FN7O2 — CID 90343595

About 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343595) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• PubChem CID: 90343595
• Molecular Formula: C21H22FN7O2
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• SMILES: Cc1cc(CN2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@@H](C#N)C2)no1
• InChI: InChI=1S/C21H22FN7O2/c1-13-8-17(27-31-13)11-28-7-6-19(14(9-23)10-28)29-12-18(20(24)30)21(26-29)25-16-4-2-15(22)3-5-16/h2-5,8,12,14,19H,6-7,10-11H2,1H3,(H2,24,30)(H,25,26)/t14-,19+/m0/s1
• InChIKey: SVUXNTNMACZDFE-IFXJQAMLSA-N
• XLogP: 2.75
• TPSA: 126.00 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	423.45
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The IUPAC name of 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343595) is 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The canonical SMILES for 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is Cc1cc(CN2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@@H](C#N)C2)no1.

What is the InChIKey of 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

The InChIKey is SVUXNTNMACZDFE-IFXJQAMLSA-N. The full InChI is InChI=1S/C21H22FN7O2/c1-13-8-17(27-31-13)11-28-7-6-19(14(9-23)10-28)29-12-18(20(24)30)21(26-29)25-16-4-2-15(22)3-5-16/h2-5,8,12,14,19H,6-7,10-11H2,1H3,(H2,24,30)(H,25,26)/t14-,19+/m0/s1.

What are the key properties of 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?

1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 423.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-cyano-1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).