N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C30H32F4N6O2 — CID 146456771

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C30H32F4N6O2/c1-5-42-26-21(23-16-39(4)37-27(23)30(32,33)34)13-18(15-40-11-10-38(3)29(40)35)14-22(26)28(41)36-25(19-6-7-19)20-8-9-24(31)17(2)12-20/h8-14,16,19,25,35H,5-7,15H2,1-4H3,(H,36,41)/b35-29+/t25-/m0/s1
InChIKeyIBNCSJDFRUSYMR-VRLKEYRJSA-N
MW584.62 g/mol
LogP5.50
Rot. Bonds9

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456771) has the molecular formula C30H32F4N6O2 and a molecular weight of 584.62 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456771
Molecular FormulaC30H32F4N6O2
Molecular Weight584.62 g/mol
Exact Mass584.25
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C30H32F4N6O2/c1-5-42-26-21(23-16-39(4)37-27(23)30(32,33)34)13-18(15-40-11-10-38(3)29(40)35)14-22(26)28(41)36-25(19-6-7-19)20-8-9-24(31)17(2)12-20/h8-14,16,19,25,35H,5-7,15H2,1-4H3,(H,36,41)/b35-29+/t25-/m0/s1
InChIKeyIBNCSJDFRUSYMR-VRLKEYRJSA-N
XLogP5.50
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide with MolForge

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Related Compounds

6-(2-methylpyrazol-3-yl)-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 44583349
(3S)-7-N-methyl-5-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 155119708
US10844044, Example 304
CID 146455711
US10844044, Example 209
CID 146455739
US10844044, Example 339
CID 146455877
US10844044, Example 207
CID 146456047
US10844044, Example 327
CID 146456255
US10844044, Example 303
CID 146456294
US10844044, Example 328
CID 146456345
US10844044, Example 302
CID 146456664
US10844044, Example 347
CID 146456898
US10844044, Example 221
CID 146457359

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456771) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is IBNCSJDFRUSYMR-VRLKEYRJSA-N. The full InChI is InChI=1S/C30H32F4N6O2/c1-5-42-26-21(23-16-39(4)37-27(23)30(32,33)34)13-18(15-40-11-10-38(3)29(40)35)14-22(26)28(41)36-25(19-6-7-19)20-8-9-24(31)17(2)12-20/h8-14,16,19,25,35H,5-7,15H2,1-4H3,(H,36,41)/b35-29+/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 584.62 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-2-ethoxy-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).