2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C22H21F3N6O2 — CID 158406596

IUPAC2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Cc3cc4cn[nH]c4cc3C)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C22H21F3N6O2/c1-12-6-17-15(10-27-29-17)7-14(12)9-19-28-20(30-31(19)2)13-4-5-16(18(8-13)33-3)21(32)26-11-22(23,24)25/h4-8,10H,9,11H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyGYTWGZRQKONVQV-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.56
Rot. Bonds6

About 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 158406596) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID158406596
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-c2nc(Cc3cc4cn[nH]c4cc3C)n(C)n2)ccc1C(=O)NCC(F)(F)F
InChIInChI=1S/C22H21F3N6O2/c1-12-6-17-15(10-27-29-17)7-14(12)9-19-28-20(30-31(19)2)13-4-5-16(18(8-13)33-3)21(32)26-11-22(23,24)25/h4-8,10H,9,11H2,1-3H3,(H,26,32)(H,27,29)
InChIKeyGYTWGZRQKONVQV-UHFFFAOYSA-N
XLogP3.56
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-4-methoxyphenyl)-3-(trifluoromethyl)benzamide
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N-(1H-indazol-4-ylmethyl)-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118663022
(12aS)-N-(1H-indazol-5-yl)-2-methoxy-7,7,9,12a-tetramethyl-5,6,6a,12-tetrahydronaphtho[1,2-g]quinazoline-3-carboxamide
CID 155526539
[4-[2-[4-amino-3-(1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 177375632
N-(5-(2-(1H-indol-3-yl)ethyl)-1H-1,2,4-triazol-3-yl)-2-methoxybenzamide
CID 71700569
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indazole-5-carboxamide
CID 56591245
4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(3-phenyl-1H-1,2,4-triazol-5-yl)cyclopropyl]carbamoyl]phenyl]-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 59233812
3-[(E)-2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide
CID 60034657
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide
CID 70652356
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(7-methyl-7H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)-1H-indazole-5-carboxamide
CID 70652627
3-[2-(4-fluorophenyl)ethenyl]-N-(3-imidazol-1-ylpropyl)-4-methoxy-1H-indazole-5-carboxamide
CID 72628063
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-indazole-5-carboxamide
CID 89509244

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 158406596) is 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-c2nc(Cc3cc4cn[nH]c4cc3C)n(C)n2)ccc1C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is GYTWGZRQKONVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-12-6-17-15(10-27-29-17)7-14(12)9-19-28-20(30-31(19)2)13-4-5-16(18(8-13)33-3)21(32)26-11-22(23,24)25/h4-8,10H,9,11H2,1-3H3,(H,26,32)(H,27,29).
What are the key properties of 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 458.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 158406596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).