2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid

C25H25F3N2O3 — CID 155762336

IUPAC2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid
SMILESCC1(CC(=O)O)CC(C)(NC(=O)c2ccc(F)c3ccn(Cc4ccc(C(F)F)cc4)c23)C1
InChIInChI=1S/C25H25F3N2O3/c1-24(11-20(31)32)13-25(2,14-24)29-23(33)18-7-8-19(26)17-9-10-30(21(17)18)12-15-3-5-16(6-4-15)22(27)28/h3-10,22H,11-14H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyIIYKCCRGIHPRPG-UHFFFAOYSA-N
MW458.48 g/mol
LogP5.53
Rot. Bonds7

About 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid

2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid (PubChem CID 155762336) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid
PubChem CID155762336
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid
SMILESCC1(CC(=O)O)CC(C)(NC(=O)c2ccc(F)c3ccn(Cc4ccc(C(F)F)cc4)c23)C1
InChIInChI=1S/C25H25F3N2O3/c1-24(11-20(31)32)13-25(2,14-24)29-23(33)18-7-8-19(26)17-9-10-30(21(17)18)12-15-3-5-16(6-4-15)22(27)28/h3-10,22H,11-14H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyIIYKCCRGIHPRPG-UHFFFAOYSA-N
XLogP5.53
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid with MolForge

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Related Compounds

2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 135363345
2-[(1S,2S)-4-[[4-fluoro-1-[(4-iodophenyl)methyl]indole-7-carbonyl]amino]-2-methyl-2-bicyclo[2.1.0]pentanyl]acetic acid
CID 170209665
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538
methyl 4-[1-[[1-[(4-chlorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]ethyl]cyclohexane-1-carboxylate
CID 58306826
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206500
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
N-cyclohexyl-4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxamide
CID 146206489
2-[(2S,4S)-3-[[5-fluoro-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]-2,4-dimethyl-1-bicyclo[1.1.1]pentanyl]acetic acid
CID 170209739
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid?
The IUPAC name of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid (CID 155762336) is 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid.
What is the SMILES notation for 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid?
The canonical SMILES for 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid is CC1(CC(=O)O)CC(C)(NC(=O)c2ccc(F)c3ccn(Cc4ccc(C(F)F)cc4)c23)C1.
What is the InChIKey of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid?
The InChIKey is IIYKCCRGIHPRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c1-24(11-20(31)32)13-25(2,14-24)29-23(33)18-7-8-19(26)17-9-10-30(21(17)18)12-15-3-5-16(6-4-15)22(27)28/h3-10,22H,11-14H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid?
2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid has a molecular weight of 458.48 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[[4-(difluoromethyl)phenyl]methyl]-4-fluoroindole-7-carbonyl]amino]-1,3-dimethylcyclobutyl]acetic acid is sourced from PubChem (CID 155762336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).