3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C38H39ClN14O2 — CID 158157857

IUPAC3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ncn(C)c3c2)n1.Cn1cnc2ccc(C(=O)Cl)cc21
InChIInChI=1S/C19H19N7O.C10H13N5.C9H7ClN2O/c1-12(2)26-11-21-24-18(26)15-5-4-6-17(22-15)23-19(27)13-7-8-14-16(9-13)25(3)10-20-14;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-12-5-11-7-3-2-6(9(10)13)4-8(7)12/h4-12H,1-3H3,(H,22,23,27);3-7H,1-2H3,(H2,11,13);2-5H,1H3
InChIKeyFVXHDNHDAMEKCJ-UHFFFAOYSA-N
MW759.28 g/mol
LogP6.52
Rot. Bonds7

About 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 158157857) has the molecular formula C38H39ClN14O2 and a molecular weight of 759.28 g/mol. Its IUPAC name is 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID158157857
Molecular FormulaC38H39ClN14O2
Molecular Weight759.28 g/mol
Exact Mass758.31
IUPAC Name3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ncn(C)c3c2)n1.Cn1cnc2ccc(C(=O)Cl)cc21
InChIInChI=1S/C19H19N7O.C10H13N5.C9H7ClN2O/c1-12(2)26-11-21-24-18(26)15-5-4-6-17(22-15)23-19(27)13-7-8-14-16(9-13)25(3)10-20-14;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-12-5-11-7-3-2-6(9(10)13)4-8(7)12/h4-12H,1-3H3,(H,22,23,27);3-7H,1-2H3,(H2,11,13);2-5H,1H3
InChIKeyFVXHDNHDAMEKCJ-UHFFFAOYSA-N
XLogP6.52
TPSA195.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.28
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine with MolForge

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Related Compounds

4-[4-[4-(1-Methylpyrazol-4-yl)imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-3-(propan-2-ylamino)benzamide
CID 49872083
US11040968, Example 014
CID 137510954
1-[4-[5-Carbamoyl-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(5-methyl-1-prop-2-enylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 165146905
USRE48711, Example 212
CID 58102974
US10351558, Example 55
CID 122473219
US10351558, Example 95
CID 122473244
US10351558, Example 59
CID 122473306
US10351558, Example 66
CID 122503724
6-(benzimidazol-1-yl)-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 135351063
US10253018, Example 1
CID 138525715
1-ethyl-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]benzotriazole-5-carboxamide
CID 30765873
(1,2-Dimethylbenzimidazol-5-yl)-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72142988

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 158157857) is 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3ncn(C)c3c2)n1.Cn1cnc2ccc(C(=O)Cl)cc21.
What is the InChIKey of 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is FVXHDNHDAMEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O.C10H13N5.C9H7ClN2O/c1-12(2)26-11-21-24-18(26)15-5-4-6-17(22-15)23-19(27)13-7-8-14-16(9-13)25(3)10-20-14;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-12-5-11-7-3-2-6(9(10)13)4-8(7)12/h4-12H,1-3H3,(H,22,23,27);3-7H,1-2H3,(H2,11,13);2-5H,1H3.
What are the key properties of 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 759.28 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzimidazole-5-carbonyl chloride;3-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzimidazole-5-carboxamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 158157857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).