N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C30H29F5N6O — CID 146455993

About N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455993) has the molecular formula C30H29F5N6O and a molecular weight of 584.59 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146455993
• Molecular Formula: C30H29F5N6O
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.23
• IUPAC Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• SMILES: [H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3ccc(F)c(F)c3)C3CC3)cc(-c3cn(CC)nc3C(F)(F)F)c2)ccn1C1CC1
• InChI: InChI=1S/C30H29F5N6O/c1-2-40-16-23(27(38-40)30(33,34)35)20-11-17(15-39-9-10-41(29(39)36)22-6-7-22)12-21(13-20)28(42)37-26(18-3-4-18)19-5-8-24(31)25(32)14-19/h5,8-14,16,18,22,26,36H,2-4,6-7,15H2,1H3,(H,37,42)/b36-29-/t26-/m0/s1
• InChIKey: DZSWVPKGQBEOTE-FRSLSVMCSA-N
• XLogP: 6.21
• TPSA: 80.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455993) is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1/n(Cc2cc(C(=O)N[C@H](c3ccc(F)c(F)c3)C3CC3)cc(-c3cn(CC)nc3C(F)(F)F)c2)ccn1C1CC1.

What is the InChIKey of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The InChIKey is DZSWVPKGQBEOTE-FRSLSVMCSA-N. The full InChI is InChI=1S/C30H29F5N6O/c1-2-40-16-23(27(38-40)30(33,34)35)20-11-17(15-39-9-10-41(29(39)36)22-6-7-22)12-21(13-20)28(42)37-26(18-3-4-18)19-5-8-24(31)25(32)14-19/h5,8-14,16,18,22,26,36H,2-4,6-7,15H2,1H3,(H,37,42)/b36-29-/t26-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 584.59 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).