3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide

C22H21ClF2N6O4 — CID 24953181

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 24953181) has the molecular formula C22H21ClF2N6O4 and a molecular weight of 506.90 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 24953181
• Molecular Formula: C22H21ClF2N6O4
• Molecular Weight: 506.90 g/mol
• Exact Mass: 506.13
• IUPAC Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
• SMILES: Cc1nc(C(=O)N2CCCCC2)oc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1
• InChI: InChI=1S/C22H21ClF2N6O4/c1-11-17(35-21(27-11)22(34)31-5-3-2-4-6-31)10-26-20(33)16-9-18(30-29-16)28-19(32)12-7-14(24)15(25)8-13(12)23/h7-9H,2-6,10H2,1H3,(H,26,33)(H2,28,29,30,32)
• InChIKey: SREVGNGJNDKUPF-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.90
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide (CID 24953181) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide is Cc1nc(C(=O)N2CCCCC2)oc1CNC(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1.

What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide?

The InChIKey is SREVGNGJNDKUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O4/c1-11-17(35-21(27-11)22(34)31-5-3-2-4-6-31)10-26-20(33)16-9-18(30-29-16)28-19(32)12-7-14(24)15(25)8-13(12)23/h7-9H,2-6,10H2,1H3,(H,26,33)(H2,28,29,30,32).

What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide?

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 506.90 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-methyl-2-(piperidine-1-carbonyl)-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 24953181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).