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

C27H29FN6O — CID 146457306

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-n2ccnc2C)c1
InChIInChI=1S/C27H29FN6O/c1-17-12-21(6-7-24(17)28)25(20-4-5-20)31-26(35)22-13-19(16-33-11-10-32(3)27(33)29)14-23(15-22)34-9-8-30-18(34)2/h6-15,20,25,29H,4-5,16H2,1-3H3,(H,31,35)/b29-27+/t25-/m0/s1
InChIKeyXQXQBRUTYDCGSF-FNLQBEHQSA-N
MW472.57 g/mol
LogP4.18
Rot. Bonds7

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide (PubChem CID 146457306) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide
PubChem CID146457306
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-n2ccnc2C)c1
InChIInChI=1S/C27H29FN6O/c1-17-12-21(6-7-24(17)28)25(20-4-5-20)31-26(35)22-13-19(16-33-11-10-32(3)27(33)29)14-23(15-22)34-9-8-30-18(34)2/h6-15,20,25,29H,4-5,16H2,1-3H3,(H,31,35)/b29-27+/t25-/m0/s1
InChIKeyXQXQBRUTYDCGSF-FNLQBEHQSA-N
XLogP4.18
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide (CID 146457306) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-n2ccnc2C)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide?
The InChIKey is XQXQBRUTYDCGSF-FNLQBEHQSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-17-12-21(6-7-24(17)28)25(20-4-5-20)31-26(35)22-13-19(16-33-11-10-32(3)27(33)29)14-23(15-22)34-9-8-30-18(34)2/h6-15,20,25,29H,4-5,16H2,1-3H3,(H,31,35)/b29-27+/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide has a molecular weight of 472.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylimidazol-1-yl)benzamide is sourced from PubChem (CID 146457306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).