N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C30H17Cl3F9N5O3 — CID 140860158

About N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 140860158) has the molecular formula C30H17Cl3F9N5O3 and a molecular weight of 772.84 g/mol. Its IUPAC name is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• PubChem CID: 140860158
• Molecular Formula: C30H17Cl3F9N5O3
• Molecular Weight: 772.84 g/mol
• Exact Mass: 771.03
• IUPAC Name: N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• SMILES: O=C(Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)c1ccn(CC(F)(F)F)n1
• InChI: InChI=1S/C30H17Cl3F9N5O3/c31-16-3-2-13(43-27(50)22-21(29(22,32)33)12-1-4-17(34)15(9-12)30(40,41)42)10-14(16)25(48)44-19-6-5-18(35)24(23(19)36)45-26(49)20-7-8-47(46-20)11-28(37,38)39/h1-10,21-22H,11H2,(H,43,50)(H,44,48)(H,45,49)/t21-,22+/m0/s1
• InChIKey: IWBFITCGMRKMCI-FCHUYYIVSA-N
• XLogP: 8.57
• TPSA: 105.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.84
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 140860158) is N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is O=C(Nc1c(F)ccc(NC(=O)c2cc(NC(=O)[C@H]3[C@H](c4ccc(F)c(C(F)(F)F)c4)C3(Cl)Cl)ccc2Cl)c1F)c1ccn(CC(F)(F)F)n1.

What is the InChIKey of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The InChIKey is IWBFITCGMRKMCI-FCHUYYIVSA-N. The full InChI is InChI=1S/C30H17Cl3F9N5O3/c31-16-3-2-13(43-27(50)22-21(29(22,32)33)12-1-4-17(34)15(9-12)30(40,41)42)10-14(16)25(48)44-19-6-5-18(35)24(23(19)36)45-26(49)20-7-8-47(46-20)11-28(37,38)39/h1-10,21-22H,11H2,(H,43,50)(H,44,48)(H,45,49)/t21-,22+/m0/s1.

What are the key properties of N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 772.84 g/mol, XLogP of 8.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 140860158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).