3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid

C27H18F4N4O3 — CID 118408581

IUPAC3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)[nH]c4ccc(C(=O)O)cc34)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H18F4N4O3/c1-35-10-9-22(34-35)16-12-17(20(28)13-19(16)27(29,30)31)25(36)33-24-18-11-15(26(37)38)7-8-21(18)32-23(24)14-5-3-2-4-6-14/h2-13,32H,1H3,(H,33,36)(H,37,38)
InChIKeyJBRRXQSYPSNSQG-UHFFFAOYSA-N
MW522.46 g/mol
LogP6.34
Rot. Bonds5

About 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid

3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid (PubChem CID 118408581) has the molecular formula C27H18F4N4O3 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-phenyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
PubChem CID118408581
Molecular FormulaC27H18F4N4O3
Molecular Weight522.46 g/mol
Exact Mass522.13
IUPAC Name3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)[nH]c4ccc(C(=O)O)cc34)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C27H18F4N4O3/c1-35-10-9-22(34-35)16-12-17(20(28)13-19(16)27(29,30)31)25(36)33-24-18-11-15(26(37)38)7-8-21(18)32-23(24)14-5-3-2-4-6-14/h2-13,32H,1H3,(H,33,36)(H,37,38)
InChIKeyJBRRXQSYPSNSQG-UHFFFAOYSA-N
XLogP6.34
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-phenyl-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid (CID 118408581) is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid is Cn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)[nH]c4ccc(C(=O)O)cc34)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-phenyl-1H-indole-5-carboxylic acid?
The InChIKey is JBRRXQSYPSNSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O3/c1-35-10-9-22(34-35)16-12-17(20(28)13-19(16)27(29,30)31)25(36)33-24-18-11-15(26(37)38)7-8-21(18)32-23(24)14-5-3-2-4-6-14/h2-13,32H,1H3,(H,33,36)(H,37,38).
What are the key properties of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid?
3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenyl-1H-indole-5-carboxylic acid has a molecular weight of 522.46 g/mol, XLogP of 6.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-phenyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 118408581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).