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

C29H28F3N5O2 — CID 146455719

IUPACN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OC(F)F)c1
InChIInChI=1S/C29H28F3N5O2/c1-17-12-20(7-8-24(17)30)25(19-5-6-19)35-26(38)22-14-18(16-37-11-10-36(2)29(37)33)13-21(15-22)23-4-3-9-34-27(23)39-28(31)32/h3-4,7-15,19,25,28,33H,5-6,16H2,1-2H3,(H,35,38)/b33-29+/t25-/m0/s1
InChIKeyIGYWASSPIALFMK-DLNLQYMZSA-N
MW535.57 g/mol
LogP5.35
Rot. Bonds9

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455719) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146455719
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC NameN-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OC(F)F)c1
InChIInChI=1S/C29H28F3N5O2/c1-17-12-20(7-8-24(17)30)25(19-5-6-19)35-26(38)22-14-18(16-37-11-10-36(2)29(37)33)13-21(15-22)23-4-3-9-34-27(23)39-28(31)32/h3-4,7-15,19,25,28,33H,5-6,16H2,1-2H3,(H,35,38)/b33-29+/t25-/m0/s1
InChIKeyIGYWASSPIALFMK-DLNLQYMZSA-N
XLogP5.35
TPSA84.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.57
LogP ≤ 55.35
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-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455719) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cccnc2OC(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is IGYWASSPIALFMK-DLNLQYMZSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-17-12-20(7-8-24(17)30)25(19-5-6-19)35-26(38)22-14-18(16-37-11-10-36(2)29(37)33)13-21(15-22)23-4-3-9-34-27(23)39-28(31)32/h3-4,7-15,19,25,28,33H,5-6,16H2,1-2H3,(H,35,38)/b33-29+/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[2-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 535.57 g/mol, XLogP of 5.35, 9 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-(difluoromethoxy)-3-pyridinyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).