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

C37H40FN5O3 — CID 16660328

IUPAC4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid
SMILESCc1cn(CCC2CCN(c3ccc(C(=O)O)cc3)CC2)c2cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc12
InChIInChI=1S/C37H40FN5O3/c1-24-23-42(20-17-25-15-18-41(19-16-25)30-12-7-27(8-13-30)36(45)46)33-21-29(11-14-31(24)33)40-35(44)32-22-39-43(37(2,3)4)34(32)26-5-9-28(38)10-6-26/h5-14,21-23,25H,15-20H2,1-4H3,(H,40,44)(H,45,46)
InChIKeyOQHDAZRJPOSWLS-UHFFFAOYSA-N
MW621.76 g/mol
LogP7.96
Rot. Bonds8

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

4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid (PubChem CID 16660328) has the molecular formula C37H40FN5O3 and a molecular weight of 621.76 g/mol. Its IUPAC name is 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid
PubChem CID16660328
Molecular FormulaC37H40FN5O3
Molecular Weight621.76 g/mol
Exact Mass621.31
IUPAC Name4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid
SMILESCc1cn(CCC2CCN(c3ccc(C(=O)O)cc3)CC2)c2cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc12
InChIInChI=1S/C37H40FN5O3/c1-24-23-42(20-17-25-15-18-41(19-16-25)30-12-7-27(8-13-30)36(45)46)33-21-29(11-14-31(24)33)40-35(44)32-22-39-43(37(2,3)4)34(32)26-5-9-28(38)10-6-26/h5-14,21-23,25H,15-20H2,1-4H3,(H,40,44)(H,45,46)
InChIKeyOQHDAZRJPOSWLS-UHFFFAOYSA-N
XLogP7.96
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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
Niraparib metabolite M1
CID 118737587
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
2-cyano-4-(1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamido)benzoic acid
CID 134609921
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
4-(3-(4-benzamidophenyl)-1H-pyrazolo[4,3-c] pyridin-1-yl)cyclohexanecarboxylic acid
CID 130248888

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid (CID 16660328) is 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid is Cc1cn(CCC2CCN(c3ccc(C(=O)O)cc3)CC2)c2cc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)ccc12.
What is the InChIKey of 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid?
The InChIKey is OQHDAZRJPOSWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O3/c1-24-23-42(20-17-25-15-18-41(19-16-25)30-12-7-27(8-13-30)36(45)46)33-21-29(11-14-31(24)33)40-35(44)32-22-39-43(37(2,3)4)34(32)26-5-9-28(38)10-6-26/h5-14,21-23,25H,15-20H2,1-4H3,(H,40,44)(H,45,46).
What are the key properties of 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid?
4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid has a molecular weight of 621.76 g/mol, XLogP of 7.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-3-methylindol-1-yl]ethyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 16660328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).