3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide

C27H20F4N6O2 — CID 118393534

IUPAC3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide
SMILESCc1ccccc1-n1nc2cc(C(N)=O)ccc2c1NC(=O)c1cc(-c2ccn(C)n2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H20F4N6O2/c1-14-5-3-4-6-23(14)37-25(16-8-7-15(24(32)38)11-22(16)35-37)33-26(39)18-12-17(21-9-10-36(2)34-21)19(13-20(18)28)27(29,30)31/h3-13H,1-2H3,(H2,32,38)(H,33,39)
InChIKeyJQEZBHLEXLABRF-UHFFFAOYSA-N
MW536.49 g/mol
LogP5.24
Rot. Bonds5

About 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide

3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide (PubChem CID 118393534) has the molecular formula C27H20F4N6O2 and a molecular weight of 536.49 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide.

Molecular Properties

Compound Name3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide
PubChem CID118393534
Molecular FormulaC27H20F4N6O2
Molecular Weight536.49 g/mol
Exact Mass536.16
IUPAC Name3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide
SMILESCc1ccccc1-n1nc2cc(C(N)=O)ccc2c1NC(=O)c1cc(-c2ccn(C)n2)c(C(F)(F)F)cc1F
InChIInChI=1S/C27H20F4N6O2/c1-14-5-3-4-6-23(14)37-25(16-8-7-15(24(32)38)11-22(16)35-37)33-26(39)18-12-17(21-9-10-36(2)34-21)19(13-20(18)28)27(29,30)31/h3-13H,1-2H3,(H2,32,38)(H,33,39)
InChIKeyJQEZBHLEXLABRF-UHFFFAOYSA-N
XLogP5.24
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide?
The IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide (CID 118393534) is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide.
What is the SMILES notation for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide?
The canonical SMILES for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide is Cc1ccccc1-n1nc2cc(C(N)=O)ccc2c1NC(=O)c1cc(-c2ccn(C)n2)c(C(F)(F)F)cc1F.
What is the InChIKey of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide?
The InChIKey is JQEZBHLEXLABRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4N6O2/c1-14-5-3-4-6-23(14)37-25(16-8-7-15(24(32)38)11-22(16)35-37)33-26(39)18-12-17(21-9-10-36(2)34-21)19(13-20(18)28)27(29,30)31/h3-13H,1-2H3,(H2,32,38)(H,33,39).
What are the key properties of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide?
3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide has a molecular weight of 536.49 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-(2-methylphenyl)indazole-6-carboxamide is sourced from PubChem (CID 118393534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).