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

C26H18F4N6O2 — CID 118393650

IUPAC3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4ccc(C(N)=O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H18F4N6O2/c1-35-10-9-21(33-35)17-12-18(20(27)13-19(17)26(28,29)30)25(38)32-24-16-8-7-14(23(31)37)11-22(16)34-36(24)15-5-3-2-4-6-15/h2-13H,1H3,(H2,31,37)(H,32,38)
InChIKeyNDIAMNTZKTYHGQ-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.94
Rot. Bonds5

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

3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide (PubChem CID 118393650) has the molecular formula C26H18F4N6O2 and a molecular weight of 522.46 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide.

Molecular Properties

Compound Name3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
PubChem CID118393650
Molecular FormulaC26H18F4N6O2
Molecular Weight522.46 g/mol
Exact Mass522.14
IUPAC Name3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c4ccc(C(N)=O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C26H18F4N6O2/c1-35-10-9-21(33-35)17-12-18(20(27)13-19(17)26(28,29)30)25(38)32-24-16-8-7-14(23(31)37)11-22(16)34-36(24)15-5-3-2-4-6-15/h2-13H,1H3,(H2,31,37)(H,32,38)
InChIKeyNDIAMNTZKTYHGQ-UHFFFAOYSA-N
XLogP4.94
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.94
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-phenylindazole-6-carboxamide?
The IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide (CID 118393650) is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide.
What is the SMILES notation for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The canonical SMILES for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide is Cn1ccc(-c2cc(C(=O)Nc3c4ccc(C(N)=O)cc4nn3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The InChIKey is NDIAMNTZKTYHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O2/c1-35-10-9-21(33-35)17-12-18(20(27)13-19(17)26(28,29)30)25(38)32-24-16-8-7-14(23(31)37)11-22(16)34-36(24)15-5-3-2-4-6-15/h2-13H,1H3,(H2,31,37)(H,32,38).
What are the key properties of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide has a molecular weight of 522.46 g/mol, XLogP of 4.94, 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-phenylindazole-6-carboxamide is sourced from PubChem (CID 118393650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).