6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide

C25H21F4N5O3 — CID 166041434

IUPAC6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide
SMILES[2H]CNC(=O)c1n[nH]c2cc(-c3cnc(OC[2H])c(C(=O)NC(C)c4cc(F)ccc4C(F)(F)F)c3)ccc12
InChIInChI=1S/C25H21F4N5O3/c1-12(17-10-15(26)5-7-19(17)25(27,28)29)32-22(35)18-8-14(11-31-24(18)37-3)13-4-6-16-20(9-13)33-34-21(16)23(36)30-2/h4-12H,1-3H3,(H,30,36)(H,32,35)(H,33,34)/i2D,3D
InChIKeySYUPQZFMNGSQNA-PBNXXWCMSA-N
MW517.48 g/mol
LogP4.64
Rot. Bonds8

About 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide

6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide (PubChem CID 166041434) has the molecular formula C25H21F4N5O3 and a molecular weight of 517.48 g/mol. Its IUPAC name is 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide
PubChem CID166041434
Molecular FormulaC25H21F4N5O3
Molecular Weight517.48 g/mol
Exact Mass517.17
IUPAC Name6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide
SMILES[2H]CNC(=O)c1n[nH]c2cc(-c3cnc(OC[2H])c(C(=O)NC(C)c4cc(F)ccc4C(F)(F)F)c3)ccc12
InChIInChI=1S/C25H21F4N5O3/c1-12(17-10-15(26)5-7-19(17)25(27,28)29)32-22(35)18-8-14(11-31-24(18)37-3)13-4-6-16-20(9-13)33-34-21(16)23(36)30-2/h4-12H,1-3H3,(H,30,36)(H,32,35)(H,33,34)/i2D,3D
InChIKeySYUPQZFMNGSQNA-PBNXXWCMSA-N
XLogP4.64
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[6-(deuteriomethoxy)-5-[[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]carbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide
CID 166041359
N-propan-2-yl-6-[6-(trideuteriomethoxy)-5-[1-[2-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 166041428
N-methyl-6-[6-(trideuteriomethoxy)-5-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 175664699
N-(cyclopropylmethyl)-6-[6-(deuteriomethoxy)-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 166041322
N-(1,1,2,2,2-pentadeuterioethyl)-6-[5-[[(1S)-2,2,2-trideuterio-1-[2-fluoro-5-(trifluoromethyl)phenyl]ethyl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 175664770
3-[[5-[3-(deuteriomethylcarbamoyl)-1H-indazol-6-yl]-2-methoxypyridine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 175819792
tert-butyl 3-[[2-(deuteriomethoxy)-5-[3-(methylcarbamoyl)-1H-indazol-6-yl]pyridine-3-carbonyl]amino]-2,2-dimethylpropanoate
CID 166041477
N-cyclopropyl-6-[6-(trideuteriomethoxy)-5-[[(1R)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 175664738
tert-butyl 3-[[5-[3-(methylcarbamoyl)-1H-indazol-6-yl]-2-(trideuteriomethoxy)pyridine-3-carbonyl]amino]propanoate
CID 175664700
6-[5-[2-[(1R)-1-(4-fluorophenyl)ethyl]tetrazol-5-yl]-6-methoxy-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
CID 175664330
6-[6-methoxy-5-[[2-(2-methylpropoxy)phenyl]methylcarbamoyl]-3-pyridinyl]-N-methyl-1H-indazole-3-carboxamide
CID 166041487
6-[5-[[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]carbamoyl]-6-(trideuteriomethoxy)-3-pyridinyl]-N-(trideuteriomethyl)-1H-indazole-3-carboxamide
CID 166041454

Frequently Asked Questions

What is the IUPAC name of 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide?
The IUPAC name of 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide (CID 166041434) is 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide is [2H]CNC(=O)c1n[nH]c2cc(-c3cnc(OC[2H])c(C(=O)NC(C)c4cc(F)ccc4C(F)(F)F)c3)ccc12.
What is the InChIKey of 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide?
The InChIKey is SYUPQZFMNGSQNA-PBNXXWCMSA-N. The full InChI is InChI=1S/C25H21F4N5O3/c1-12(17-10-15(26)5-7-19(17)25(27,28)29)32-22(35)18-8-14(11-31-24(18)37-3)13-4-6-16-20(9-13)33-34-21(16)23(36)30-2/h4-12H,1-3H3,(H,30,36)(H,32,35)(H,33,34)/i2D,3D.
What are the key properties of 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide?
6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide has a molecular weight of 517.48 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(deuteriomethoxy)-5-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethylcarbamoyl]-3-pyridinyl]-N-(deuteriomethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 166041434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).