2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C31H32N8O — CID 153293844

IUPAC2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(NCc2ccccc2)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C31H32N8O/c1-20(2)39-19-34-37-30(39)25-10-7-11-29(35-25)36-31(40)24-15-28(38-17-27(33-18-38)23-12-13-23)21(3)14-26(24)32-16-22-8-5-4-6-9-22/h4-11,14-15,17-20,23,32H,12-13,16H2,1-3H3,(H,35,36,40)
InChIKeyZQPMAQICENAATI-UHFFFAOYSA-N
MW532.65 g/mol
LogP6.16
Rot. Bonds9

About 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 153293844) has the molecular formula C31H32N8O and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID153293844
Molecular FormulaC31H32N8O
Molecular Weight532.65 g/mol
Exact Mass532.27
IUPAC Name2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(NCc2ccccc2)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C31H32N8O/c1-20(2)39-19-34-37-30(39)25-10-7-11-29(35-25)36-31(40)24-15-28(38-17-27(33-18-38)23-12-13-23)21(3)14-26(24)32-16-22-8-5-4-6-9-22/h4-11,14-15,17-20,23,32H,12-13,16H2,1-3H3,(H,35,36,40)
InChIKeyZQPMAQICENAATI-UHFFFAOYSA-N
XLogP6.16
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 71245288
5-(4-cyclopropylimidazol-1-yl)-4-(2-methoxyethoxy)-2-[(4-methoxyphenyl)methylamino]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 153293842
(E)-but-2-enedioic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 121439236
2-amino-5-(4-cyclopropylimidazol-1-yl)-N-[6-[4-(1-hydroxypropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 153293866
4-chloro-5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
CID 153293852
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[4-[(2S)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-4-methylbenzamide
CID 71245263
N-[5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylphenyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridine-2-carboxamide
CID 134533118
4-(4-cyclopropylimidazol-1-yl)-N-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-1-benzofuran-2-carboxamide
CID 142499843
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-N-[6-[1-[(2S)-1-fluoropropan-2-yl]imidazol-2-yl]-2-pyridinyl]-4-methylbenzamide
CID 158056694
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-1,3-thiazol-4-yl]benzamide
CID 147621394
1-(4-cyclopropylimidazol-1-yl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]indole-2-carboxamide
CID 175757400
5-(4-cyclopropylimidazol-1-yl)-2,3-difluoro-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 71245265

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 153293844) is 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is Cc1cc(NCc2ccccc2)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is ZQPMAQICENAATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O/c1-20(2)39-19-34-37-30(39)25-10-7-11-29(35-25)36-31(40)24-15-28(38-17-27(33-18-38)23-12-13-23)21(3)14-26(24)32-16-22-8-5-4-6-9-22/h4-11,14-15,17-20,23,32H,12-13,16H2,1-3H3,(H,35,36,40).
What are the key properties of 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 532.65 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-(4-cyclopropylimidazol-1-yl)-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 153293844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).