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

C21H24FN7O2 — CID 90343235

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

1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 90343235) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• PubChem CID: 90343235
• Molecular Formula: C21H24FN7O2
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.20
• IUPAC Name: 1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
• SMILES: CC1=NOC(CN2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)C1
• InChI: InChI=1S/C21H24FN7O2/c1-13-8-17(31-27-13)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/h2-5,12,14,17,19H,6-8,10-11H2,1H3,(H2,24,30)(H,25,26)/t14-,17?,19+/m1/s1
• InChIKey: XIHNESVUPXMKQU-UKFYSOHNSA-N
• XLogP: 2.42
• TPSA: 121.56 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	425.47
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 90343235) is 1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

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

The canonical SMILES for 1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is CC1=NOC(CN2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)C1.

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

The InChIKey is XIHNESVUPXMKQU-UKFYSOHNSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-13-8-17(31-27-13)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/h2-5,12,14,17,19H,6-8,10-11H2,1H3,(H2,24,30)(H,25,26)/t14-,17?,19+/m1/s1.

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

1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4S)-3-cyano-1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90343235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).