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

C28H34FN5O — CID 153468820

IUPAC2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(N2CCC[C@H]2C)cc(C(N)=O)c1[C@H](c1ccc(F)c(C)c1)C1CC1
InChIInChI=1S/C28H34FN5O/c1-17-13-20(8-9-24(17)29)25(19-6-7-19)26-21(16-33-12-11-32(3)28(33)31)14-22(15-23(26)27(30)35)34-10-4-5-18(34)2/h8-9,11-15,18-19,25,31H,4-7,10,16H2,1-3H3,(H2,30,35)/b31-28+/t18-,25+/m1/s1
InChIKeyKZFQMRJWTJDTDY-KSYYGGLISA-N
MW475.61 g/mol
LogP4.43
Rot. Bonds7

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

2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide (PubChem CID 153468820) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide
PubChem CID153468820
Molecular FormulaC28H34FN5O
Molecular Weight475.61 g/mol
Exact Mass475.27
IUPAC Name2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(N2CCC[C@H]2C)cc(C(N)=O)c1[C@H](c1ccc(F)c(C)c1)C1CC1
InChIInChI=1S/C28H34FN5O/c1-17-13-20(8-9-24(17)29)25(19-6-7-19)26-21(16-33-12-11-32(3)28(33)31)14-22(15-23(26)27(30)35)34-10-4-5-18(34)2/h8-9,11-15,18-19,25,31H,4-7,10,16H2,1-3H3,(H2,30,35)/b31-28+/t18-,25+/m1/s1
InChIKeyKZFQMRJWTJDTDY-KSYYGGLISA-N
XLogP4.43
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?
The IUPAC name of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide (CID 153468820) is 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide.
What is the SMILES notation for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?
The canonical SMILES for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(N2CCC[C@H]2C)cc(C(N)=O)c1[C@H](c1ccc(F)c(C)c1)C1CC1.
What is the InChIKey of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?
The InChIKey is KZFQMRJWTJDTDY-KSYYGGLISA-N. The full InChI is InChI=1S/C28H34FN5O/c1-17-13-20(8-9-24(17)29)25(19-6-7-19)26-21(16-33-12-11-32(3)28(33)31)14-22(15-23(26)27(30)35)34-10-4-5-18(34)2/h8-9,11-15,18-19,25,31H,4-7,10,16H2,1-3H3,(H2,30,35)/b31-28+/t18-,25+/m1/s1.
What are the key properties of 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide?
2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide has a molecular weight of 475.61 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[(2R)-2-methylpyrrolidin-1-yl]benzamide is sourced from PubChem (CID 153468820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).