4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

C30H25F3N4O3 — CID 176772051

IUPAC4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccn(C)n2)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H25F3N4O3/c1-18(20-5-7-21(8-6-20)29(39)40)34-28(38)25-16-23(26-12-13-36(2)35-26)15-22-11-14-37(27(22)25)17-19-3-9-24(10-4-19)30(31,32)33/h3-16,18H,17H2,1-2H3,(H,34,38)(H,39,40)/t18-/m0/s1
InChIKeyYZJWYCSHZGKQBG-SFHVURJKSA-N
MW546.55 g/mol
LogP6.30
Rot. Bonds7

About 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772051) has the molecular formula C30H25F3N4O3 and a molecular weight of 546.55 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772051
Molecular FormulaC30H25F3N4O3
Molecular Weight546.55 g/mol
Exact Mass546.19
IUPAC Name4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccn(C)n2)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C30H25F3N4O3/c1-18(20-5-7-21(8-6-20)29(39)40)34-28(38)25-16-23(26-12-13-36(2)35-26)15-22-11-14-37(27(22)25)17-19-3-9-24(10-4-19)30(31,32)33/h3-16,18H,17H2,1-2H3,(H,34,38)(H,39,40)/t18-/m0/s1
InChIKeyYZJWYCSHZGKQBG-SFHVURJKSA-N
XLogP6.30
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1S)-1-[[5-(3-methylsulfonylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773182
4-[(1S)-1-[[5-(3,5-difluorophenyl)-1-[[4-(4-fluorophenyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 175932813
4-[(1S)-1-[[1-[(3,5-dichlorophenyl)methyl]-5-(3,5-difluorophenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771428
4-[(1S)-1-[[5-(4-fluorophenyl)-1-[(4-pyridin-3-ylphenyl)methyl]indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772858
4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-methoxyindole-7-carbonyl]amino]ethyl]benzoic acid
CID 58306877
4-[(1S)-1-[[6-(3,5-difluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175932797
4-[(1S)-1-[[6-thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773148
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772577
4-[(1S)-1-[[1-[(3-chlorophenyl)methyl]-5-(3-methylsulfonylphenyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176773116
4-[(1S)-1-[[5-(3-cyano-5-fluorophenyl)-1-(naphthalen-2-ylmethyl)indole-7-carbonyl]amino]ethyl]benzoic acid
CID 176771595
methyl 4-[(1S)-1-[[1-[(4-chlorophenyl)methyl]-5-fluoroindole-7-carbonyl]amino]ethyl]benzoate
CID 58306581
4-[[[5-(3-dimethylphosphorylphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]methyl]benzoic acid
CID 176772063

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid (CID 176772051) is 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccn(C)n2)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is YZJWYCSHZGKQBG-SFHVURJKSA-N. The full InChI is InChI=1S/C30H25F3N4O3/c1-18(20-5-7-21(8-6-20)29(39)40)34-28(38)25-16-23(26-12-13-36(2)35-26)15-22-11-14-37(27(22)25)17-19-3-9-24(10-4-19)30(31,32)33/h3-16,18H,17H2,1-2H3,(H,34,38)(H,39,40)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 546.55 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-(1-methylpyrazol-3-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).