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

C27H17F4N5O2 — CID 118408748

IUPAC3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
SMILESNC(=O)c1ccc2c(NC(=O)c3cc(-c4ccccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C27H17F4N5O2/c28-21-14-20(27(29,30)31)18(22-8-4-5-11-33-22)13-19(21)26(38)34-25-17-10-9-15(24(32)37)12-23(17)35-36(25)16-6-2-1-3-7-16/h1-14H,(H2,32,37)(H,34,38)
InChIKeyVJJNXINELPSTKN-UHFFFAOYSA-N
MW519.46 g/mol
LogP5.60
Rot. Bonds5

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

3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide (PubChem CID 118408748) has the molecular formula C27H17F4N5O2 and a molecular weight of 519.46 g/mol. Its IUPAC name is 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide.

Molecular Properties

Compound Name3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
PubChem CID118408748
Molecular FormulaC27H17F4N5O2
Molecular Weight519.46 g/mol
Exact Mass519.13
IUPAC Name3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide
SMILESNC(=O)c1ccc2c(NC(=O)c3cc(-c4ccccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1
InChIInChI=1S/C27H17F4N5O2/c28-21-14-20(27(29,30)31)18(22-8-4-5-11-33-22)13-19(21)26(38)34-25-17-10-9-15(24(32)37)12-23(17)35-36(25)16-6-2-1-3-7-16/h1-14H,(H2,32,37)(H,34,38)
InChIKeyVJJNXINELPSTKN-UHFFFAOYSA-N
XLogP5.60
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.46
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The IUPAC name of 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide (CID 118408748) is 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide.
What is the SMILES notation for 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The canonical SMILES for 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide is NC(=O)c1ccc2c(NC(=O)c3cc(-c4ccccn4)c(C(F)(F)F)cc3F)n(-c3ccccc3)nc2c1.
What is the InChIKey of 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
The InChIKey is VJJNXINELPSTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F4N5O2/c28-21-14-20(27(29,30)31)18(22-8-4-5-11-33-22)13-19(21)26(38)34-25-17-10-9-15(24(32)37)12-23(17)35-36(25)16-6-2-1-3-7-16/h1-14H,(H2,32,37)(H,34,38).
What are the key properties of 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide?
3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide has a molecular weight of 519.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-pyridin-2-yl-4-(trifluoromethyl)benzoyl]amino]-2-phenylindazole-6-carboxamide is sourced from PubChem (CID 118408748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).