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

C29H28F3N5O2 — CID 146456333

IUPACN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1
InChIInChI=1S/C29H28F3N5O2/c1-17-7-8-34-24(11-17)26(19-3-4-19)35-27(38)21-13-18(16-37-10-9-36(2)29(37)33)12-20(14-21)23-6-5-22(30)15-25(23)39-28(31)32/h5-15,19,26,28,33H,3-4,16H2,1-2H3,(H,35,38)/b33-29+
InChIKeyPHVGBGABFFUVGV-XPXRSFDGSA-N
MW535.57 g/mol
LogP5.35
Rot. Bonds9

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

N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146456333) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
PubChem CID146456333
Molecular FormulaC29H28F3N5O2
Molecular Weight535.57 g/mol
Exact Mass535.22
IUPAC NameN-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1
InChIInChI=1S/C29H28F3N5O2/c1-17-7-8-34-24(11-17)26(19-3-4-19)35-27(38)21-13-18(16-37-10-9-36(2)29(37)33)12-20(14-21)23-6-5-22(30)15-25(23)39-28(31)32/h5-15,19,26,28,33H,3-4,16H2,1-2H3,(H,35,38)/b33-29+
InChIKeyPHVGBGABFFUVGV-XPXRSFDGSA-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-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146456333) is N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)cc(-c2ccc(F)cc2OC(F)F)c1.
What is the InChIKey of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is PHVGBGABFFUVGV-XPXRSFDGSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-17-7-8-34-24(11-17)26(19-3-4-19)35-27(38)21-13-18(16-37-10-9-36(2)29(37)33)12-20(14-21)23-6-5-22(30)15-25(23)39-28(31)32/h5-15,19,26,28,33H,3-4,16H2,1-2H3,(H,35,38)/b33-29+.
What are the key properties of N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-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-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-3-[2-(difluoromethoxy)-4-fluorophenyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146456333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).