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

C22H21ClF2N6O3S — CID 90877124

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 90877124) has the molecular formula C22H21ClF2N6O3S and a molecular weight of 522.97 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
• PubChem CID: 90877124
• Molecular Formula: C22H21ClF2N6O3S
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.11
• IUPAC Name: 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
• SMILES: CCC1CSC(Cc2nc(C)c(CNC(=O)c3cc(NC(=O)c4cc(F)c(F)cc4Cl)n[nH]3)o2)=N1
• InChI: InChI=1S/C22H21ClF2N6O3S/c1-3-11-9-35-20(28-11)7-19-27-10(2)17(34-19)8-26-22(33)16-6-18(31-30-16)29-21(32)12-4-14(24)15(25)5-13(12)23/h4-6,11H,3,7-9H2,1-2H3,(H,26,33)(H2,29,30,31,32)
• InChIKey: MRWOTJOLHOGGKZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide (CID 90877124) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide.

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

The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide is CCC1CSC(Cc2nc(C)c(CNC(=O)c3cc(NC(=O)c4cc(F)c(F)cc4Cl)n[nH]3)o2)=N1.

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

The InChIKey is MRWOTJOLHOGGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N6O3S/c1-3-11-9-35-20(28-11)7-19-27-10(2)17(34-19)8-26-22(33)16-6-18(31-30-16)29-21(32)12-4-14(24)15(25)5-13(12)23/h4-6,11H,3,7-9H2,1-2H3,(H,26,33)(H2,29,30,31,32).

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 522.97 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[2-[(4-ethyl-4,5-dihydro-1,3-thiazol-2-yl)methyl]-4-methyl-1,3-oxazol-5-yl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90877124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).