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

C28H28F4N6O2 — CID 146456047

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H28F4N6O2/c1-36-8-9-38(27(36)33)14-16-10-19(21-15-37(2)35-25(21)28(30,31)32)12-20(11-16)26(39)34-24(17-4-5-17)18-6-7-22(29)23(13-18)40-3/h6-13,15,17,24,33H,4-5,14H2,1-3H3,(H,34,39)/b33-27+/t24-/m0/s1
InChIKeyHJTWVFIIZRJPSG-ZIBPCXBESA-N
MW556.56 g/mol
LogP4.80
Rot. Bonds8

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

N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456047) has the molecular formula C28H28F4N6O2 and a molecular weight of 556.56 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456047
Molecular FormulaC28H28F4N6O2
Molecular Weight556.56 g/mol
Exact Mass556.22
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H28F4N6O2/c1-36-8-9-38(27(36)33)14-16-10-19(21-15-37(2)35-25(21)28(30,31)32)12-20(11-16)26(39)34-24(17-4-5-17)18-6-7-22(29)23(13-18)40-3/h6-13,15,17,24,33H,4-5,14H2,1-3H3,(H,34,39)/b33-27+/t24-/m0/s1
InChIKeyHJTWVFIIZRJPSG-ZIBPCXBESA-N
XLogP4.80
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(3,5-Dimethoxyphenyl)methyl]-7-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 153572427
2-[(3,5-Dimethoxyphenyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-[(2-imino-3-methylimidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1-one
CID 168281603
US10364238, Example 52
CID 121365123
US10844044, Example 304
CID 146455711
US10844044, Example 209
CID 146455739
US10844044, Example 339
CID 146455877
US10844044, Example 74
CID 146456022
US10844044, Example 327
CID 146456255
US10844044, Example 303
CID 146456294
US10844044, Example 71
CID 146456333
US10844044, Example 328
CID 146456345
US10844044, Example 305
CID 146456430

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456047) is N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(OC)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is HJTWVFIIZRJPSG-ZIBPCXBESA-N. The full InChI is InChI=1S/C28H28F4N6O2/c1-36-8-9-38(27(36)33)14-16-10-19(21-15-37(2)35-25(21)28(30,31)32)12-20(11-16)26(39)34-24(17-4-5-17)18-6-7-22(29)23(13-18)40-3/h6-13,15,17,24,33H,4-5,14H2,1-3H3,(H,34,39)/b33-27+/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 556.56 g/mol, XLogP of 4.80, 8 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-methoxyphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).