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

C35H36FN5O3 — CID 25099962

IUPAC4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCC4CCN(c5ccc(C(=O)O)cc5)C4)c3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C35H36FN5O3/c1-35(2,3)41-32(25-4-9-27(36)10-5-25)30(21-37-41)33(42)38-28-11-6-24-16-19-39(31(24)20-28)17-14-23-15-18-40(22-23)29-12-7-26(8-13-29)34(43)44/h4-13,16,19-21,23H,14-15,17-18,22H2,1-3H3,(H,38,42)(H,43,44)
InChIKeyXAJNYTITOUPHRF-UHFFFAOYSA-N
MW593.70 g/mol
LogP7.27
Rot. Bonds8

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

4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 25099962) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-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]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
PubChem CID25099962
Molecular FormulaC35H36FN5O3
Molecular Weight593.70 g/mol
Exact Mass593.28
IUPAC Name4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCC4CCN(c5ccc(C(=O)O)cc5)C4)c3c2)c1-c1ccc(F)cc1
InChIInChI=1S/C35H36FN5O3/c1-35(2,3)41-32(25-4-9-27(36)10-5-25)30(21-37-41)33(42)38-28-11-6-24-16-19-39(31(24)20-28)17-14-23-15-18-40(22-23)29-12-7-26(8-13-29)34(43)44/h4-13,16,19-21,23H,14-15,17-18,22H2,1-3H3,(H,38,42)(H,43,44)
InChIKeyXAJNYTITOUPHRF-UHFFFAOYSA-N
XLogP7.27
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
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
US9758517, Example 11
CID 136953108
3-[[6-(2-Ethylhexanoylamino)indol-1-yl]methyl]benzoic acid
CID 14753042

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-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]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (CID 25099962) is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-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]indol-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]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is CC(C)(C)n1ncc(C(=O)Nc2ccc3ccn(CCC4CCN(c5ccc(C(=O)O)cc5)C4)c3c2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is XAJNYTITOUPHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O3/c1-35(2,3)41-32(25-4-9-27(36)10-5-25)30(21-37-41)33(42)38-28-11-6-24-16-19-39(31(24)20-28)17-14-23-15-18-40(22-23)29-12-7-26(8-13-29)34(43)44/h4-13,16,19-21,23H,14-15,17-18,22H2,1-3H3,(H,38,42)(H,43,44).
What are the key properties of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 593.70 g/mol, XLogP of 7.27, 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]indol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 25099962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).