4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid

C36H38FN5O3 — CID 25100115

IUPAC4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
SMILESCc1cn(CCC2CCN(c3ccc(C(=O)O)cc3)C2)c2cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc12
InChIInChI=1S/C36H38FN5O3/c1-23-21-41(18-16-24-15-17-40(22-24)29-12-7-26(8-13-29)35(44)45)32-19-28(11-14-30(23)32)39-34(43)31-20-38-42(36(2,3)4)33(31)25-5-9-27(37)10-6-25/h5-14,19-21,24H,15-18,22H2,1-4H3,(H,39,43)(H,44,45)
InChIKeyYVTUOAPLMYUNJX-UHFFFAOYSA-N
MW607.73 g/mol
LogP7.57
Rot. Bonds8

About 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid

4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 25100115) has the molecular formula C36H38FN5O3 and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
PubChem CID25100115
Molecular FormulaC36H38FN5O3
Molecular Weight607.73 g/mol
Exact Mass607.30
IUPAC Name4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
SMILESCc1cn(CCC2CCN(c3ccc(C(=O)O)cc3)C2)c2cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc12
InChIInChI=1S/C36H38FN5O3/c1-23-21-41(18-16-24-15-17-40(22-24)29-12-7-26(8-13-29)35(44)45)32-19-28(11-14-30(23)32)39-34(43)31-20-38-42(36(2,3)4)33(31)25-5-9-27(37)10-6-25/h5-14,19-21,24H,15-18,22H2,1-4H3,(H,39,43)(H,44,45)
InChIKeyYVTUOAPLMYUNJX-UHFFFAOYSA-N
XLogP7.57
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[[6-[[1-Tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indazol-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 16660329
3-[(1-Acetylindole-3-carbonyl)amino]-5-(1-methylindazol-5-yl)benzoic acid
CID 141736374
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
4-[(2E)-2-{[1-(2-fluorobenzyl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9633370
2-[3-[(4-Methylphenyl)carbamoyl]-4-piperidin-1-ylphenyl]indazole-5-carboxylic acid
CID 118561137
4-[(2E)-2-{[1-(4-fluorobenzyl)-1H-indol-3-yl]methylidene}hydrazinyl]benzoic acid
CID 9638138
3-Fluoro-5-[[6-(1-methylindol-6-yl)indazol-1-yl]methyl]benzoic acid
CID 145999003
3-Fluoro-5-[[6-(1-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 146000084
3-Fluoro-5-[[6-(2-methylindazol-6-yl)indol-1-yl]methyl]benzoic acid
CID 155525776
2-[[1-(Pyridazin-3-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172679724
3-[[6-(2-Ethylhexanoylamino)indol-1-yl]methyl]benzoic acid
CID 14753042
4-[9-(1-Methylpyrazol-4-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(prop-2-enoylamino)benzoic acid
CID 137637975

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (CID 25100115) is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is Cc1cn(CCC2CCN(c3ccc(C(=O)O)cc3)C2)c2cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc12.
What is the InChIKey of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is YVTUOAPLMYUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O3/c1-23-21-41(18-16-24-15-17-40(22-24)29-12-7-26(8-13-29)35(44)45)32-19-28(11-14-30(23)32)39-34(43)31-20-38-42(36(2,3)4)33(31)25-5-9-27(37)10-6-25/h5-14,19-21,24H,15-18,22H2,1-4H3,(H,39,43)(H,44,45).
What are the key properties of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 607.73 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 25100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).