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

C25H16F4N6O2 — CID 118393876

IUPAC3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
SMILESNC(=O)c1ccc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C25H16F4N6O2/c26-19-12-18(25(27,28)29)16(20-8-9-31-33-20)11-17(19)24(37)32-23-15-7-6-13(22(30)36)10-21(15)34-35(23)14-4-2-1-3-5-14/h1-12H,(H2,30,36)(H,31,33)(H,32,37)
InChIKeyVVZWYJXHLGUKAL-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.92
Rot. Bonds5

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

3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide (PubChem CID 118393876) has the molecular formula C25H16F4N6O2 and a molecular weight of 508.44 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide.

Molecular Properties

Compound Name3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
PubChem CID118393876
Molecular FormulaC25H16F4N6O2
Molecular Weight508.44 g/mol
Exact Mass508.13
IUPAC Name3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
SMILESNC(=O)c1ccc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C25H16F4N6O2/c26-19-12-18(25(27,28)29)16(20-8-9-31-33-20)11-17(19)24(37)32-23-15-7-6-13(22(30)36)10-21(15)34-35(23)14-4-2-1-3-5-14/h1-12H,(H2,30,36)(H,31,33)(H,32,37)
InChIKeyVVZWYJXHLGUKAL-UHFFFAOYSA-N
XLogP4.92
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The IUPAC name of 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide (CID 118393876) is 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide.
What is the SMILES notation for 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The canonical SMILES for 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide is NC(=O)c1ccc2c(NC(=O)c3cc(-c4ccn[nH]4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.
What is the InChIKey of 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The InChIKey is VVZWYJXHLGUKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O2/c26-19-12-18(25(27,28)29)16(20-8-9-31-33-20)11-17(19)24(37)32-23-15-7-6-13(22(30)36)10-21(15)34-35(23)14-4-2-1-3-5-14/h1-12H,(H2,30,36)(H,31,33)(H,32,37).
What are the key properties of 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide has a molecular weight of 508.44 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-(1H-pyrazol-5-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide is sourced from PubChem (CID 118393876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).