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

C28H30F4N6O — CID 146457350

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-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(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H30F4N6O/c1-16-10-19(6-7-23(16)29)24(18-4-5-18)34-26(39)21-12-17(14-38-9-8-36(2)27(38)33)11-20(13-21)22-15-37(3)35-25(22)28(30,31)32/h6-7,10-13,15,18,24,33H,4-5,8-9,14H2,1-3H3,(H,34,39)/b33-27+/t24-/m0/s1
InChIKeyXFELDXYOLGFGBH-ZIBPCXBESA-N
MW542.58 g/mol
LogP5.12
Rot. Bonds7

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146457350) has the molecular formula C28H30F4N6O and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146457350
Molecular FormulaC28H30F4N6O
Molecular Weight542.58 g/mol
Exact Mass542.24
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-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(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H30F4N6O/c1-16-10-19(6-7-23(16)29)24(18-4-5-18)34-26(39)21-12-17(14-38-9-8-36(2)27(38)33)11-20(13-21)22-15-37(3)35-25(22)28(30,31)32/h6-7,10-13,15,18,24,33H,4-5,8-9,14H2,1-3H3,(H,34,39)/b33-27+/t24-/m0/s1
InChIKeyXFELDXYOLGFGBH-ZIBPCXBESA-N
XLogP5.12
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

US12409171, Name RG-0013847
CID 155424531
US10807959, Example 107
CID 146388304
US10807959, Example 106
CID 146388344
US10807959, Example 105
CID 146388357
US10807959, Example 109
CID 146388358
US10844044, Example 197
CID 146455700
US10844044, Example 322
CID 146455704
US10844044, Example 295
CID 146455714
US10844044, Example 338
CID 146455736
US10844044, Example 220
CID 146455752
US10844044, Example 293
CID 146455766
US10844044, Example 199
CID 146455776

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146457350) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-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(C)c2)C2CC2)cc(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is XFELDXYOLGFGBH-ZIBPCXBESA-N. The full InChI is InChI=1S/C28H30F4N6O/c1-16-10-19(6-7-23(16)29)24(18-4-5-18)34-26(39)21-12-17(14-38-9-8-36(2)27(38)33)11-20(13-21)22-15-37(3)35-25(22)28(30,31)32/h6-7,10-13,15,18,24,33H,4-5,8-9,14H2,1-3H3,(H,34,39)/b33-27+/t24-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 542.58 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146457350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).