2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H24F2N4O3 — CID 59054503

IUPAC2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C25H24F2N4O3/c1-4-30-22-8-6-18(26)9-17(22)10-23(30)25(34)28-19-7-5-16(21(27)11-19)13-31-15(3)20(12-24(32)33)14(2)29-31/h5-11H,4,12-13H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyQRRQHRRATQZQGH-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.68
Rot. Bonds7

About 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054503) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054503
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C25H24F2N4O3/c1-4-30-22-8-6-18(26)9-17(22)10-23(30)25(34)28-19-7-5-16(21(27)11-19)13-31-15(3)20(12-24(32)33)14(2)29-31/h5-11H,4,12-13H2,1-3H3,(H,28,34)(H,32,33)
InChIKeyQRRQHRRATQZQGH-UHFFFAOYSA-N
XLogP4.68
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054503) is 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21.
What is the InChIKey of 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is QRRQHRRATQZQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-4-30-22-8-6-18(26)9-17(22)10-23(30)25(34)28-19-7-5-16(21(27)11-19)13-31-15(3)20(12-24(32)33)14(2)29-31/h5-11H,4,12-13H2,1-3H3,(H,28,34)(H,32,33).
What are the key properties of 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 466.49 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(1-ethyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).