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

C27H28F2N4O3 — CID 86766382

IUPAC2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C27H28F2N4O3/c1-4-5-10-32-24-9-7-20(28)11-19(24)12-25(32)27(36)30-21-8-6-18(23(29)13-21)15-33-17(3)22(14-26(34)35)16(2)31-33/h6-9,11-13H,4-5,10,14-15H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyUEVJRWCAIJJEEZ-UHFFFAOYSA-N
MW494.54 g/mol
LogP5.46
Rot. Bonds9

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

2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766382) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID86766382
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCCCn1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)cc2cc(F)ccc21
InChIInChI=1S/C27H28F2N4O3/c1-4-5-10-32-24-9-7-20(28)11-19(24)12-25(32)27(36)30-21-8-6-18(23(29)13-21)15-33-17(3)22(14-26(34)35)16(2)31-33/h6-9,11-13H,4-5,10,14-15H2,1-3H3,(H,30,36)(H,34,35)
InChIKeyUEVJRWCAIJJEEZ-UHFFFAOYSA-N
XLogP5.46
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[1-[[2-fluoro-4-[(5-fluoro-1-methylindole-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 86766379
2-[1-[[4-[[(3,4-dichlorophenyl)-hydroxymethyl]amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 163509890
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726
N-benzyl-1-butyl-5-[(4-methylbenzoyl)amino]indole-2-carboxamide
CID 83288380
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
2-[1-[[4-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198045
1-[1-[(2,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62729526
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071801
N-(2-cyclopropyl-1-methylbenzimidazol-5-yl)-5-fluoro-1-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 68694369
1-[(3-fluorophenyl)methyl]-5-methyl-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130872
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478466

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766382) is 2-[1-[[4-[(1-butyl-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-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCCCn1c(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-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is UEVJRWCAIJJEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-4-5-10-32-24-9-7-20(28)11-19(24)12-25(32)27(36)30-21-8-6-18(23(29)13-21)15-33-17(3)22(14-26(34)35)16(2)31-33/h6-9,11-13H,4-5,10,14-15H2,1-3H3,(H,30,36)(H,34,35).
What are the key properties of 2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 494.54 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(1-butyl-5-fluoroindole-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).