5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C48H49ClF2N14O2 — CID 157075225

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Cl)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C24H24FN7O.C14H12ClFN2O.C10H13N5/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;1-8-4-11(16)10(14(15)19)5-13(8)18-6-12(17-7-18)9-2-3-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,9H,2-3H2,1H3;3-7H,1-2H3,(H2,11,13)
InChIKeyACWWMWKOIRLPLD-UHFFFAOYSA-N
MW927.46 g/mol
LogP9.76
Rot. Bonds11

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 157075225) has the molecular formula C48H49ClF2N14O2 and a molecular weight of 927.46 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID157075225
Molecular FormulaC48H49ClF2N14O2
Molecular Weight927.46 g/mol
Exact Mass926.38
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESCC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Cl)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C24H24FN7O.C14H12ClFN2O.C10H13N5/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;1-8-4-11(16)10(14(15)19)5-13(8)18-6-12(17-7-18)9-2-3-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,9H,2-3H2,1H3;3-7H,1-2H3,(H2,11,13)
InChIKeyACWWMWKOIRLPLD-UHFFFAOYSA-N
XLogP9.76
TPSA195.03 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.46
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine with MolForge

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Related Compounds

Selonsertib
CID 71245288
US11136324, Example 10
CID 142417486
3-(4-cyclopropyl-1H-imidazol-1-yl)-N-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)benzamide
CID 57504995
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]benzamide
CID 71245213
US11136324, Example 9
CID 135307214
US11136324, Example 8
CID 135307239
US11040968, Example 001
CID 135307264
US11136324, Example 4
CID 137510767
US11040968, Example 003
CID 137511135
US11040968, Example 002
CID 137511328
US11136324, Example 60
CID 142417427
US11136324, Example 31
CID 142417442

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 157075225) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is CC(C)n1cnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Cl)cc1-n1cnc(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is ACWWMWKOIRLPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O.C14H12ClFN2O.C10H13N5/c1-14(2)32-13-27-30-23(32)19-5-4-6-22(28-19)29-24(33)17-10-21(15(3)9-18(17)25)31-11-20(26-12-31)16-7-8-16;1-8-4-11(16)10(14(15)19)5-13(8)18-6-12(17-7-18)9-2-3-9;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8/h4-6,9-14,16H,7-8H2,1-3H3,(H,28,29,33);4-7,9H,2-3H2,1H3;3-7H,1-2H3,(H2,11,13).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 927.46 g/mol, XLogP of 9.76, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methylbenzoyl chloride;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 157075225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).