1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide

C26H31ClF2N6O3S — CID 10031156

About 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide (PubChem CID 10031156) has the molecular formula C26H31ClF2N6O3S and a molecular weight of 581.09 g/mol. Its IUPAC name is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide
• PubChem CID: 10031156
• Molecular Formula: C26H31ClF2N6O3S
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.18
• IUPAC Name: 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide
• SMILES: CC(C)N1CCC(NC(=O)c2cc(C(=O)N3CCC(F)(F)CC3)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
• InChI: InChI=1S/C26H31ClF2N6O3S/c1-16(2)33-9-5-17(6-10-33)30-24(36)20-14-19(25(37)34-11-7-26(28,29)8-12-34)31-35(20)15-18-13-21(38-32-18)22-3-4-23(27)39-22/h3-4,13-14,16-17H,5-12,15H2,1-2H3,(H,30,36)
• InChIKey: VULRIWHYXFKIIN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?

The IUPAC name of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide (CID 10031156) is 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide is CC(C)N1CCC(NC(=O)c2cc(C(=O)N3CCC(F)(F)CC3)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1.

What is the InChIKey of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?

The InChIKey is VULRIWHYXFKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2N6O3S/c1-16(2)33-9-5-17(6-10-33)30-24(36)20-14-19(25(37)34-11-7-26(28,29)8-12-34)31-35(20)15-18-13-21(38-32-18)22-3-4-23(27)39-22/h3-4,13-14,16-17H,5-12,15H2,1-2H3,(H,30,36).

What are the key properties of 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide?

1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide has a molecular weight of 581.09 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(4,4-difluoropiperidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 10031156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).