4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid

C31H32FN5O4 — CID 143452156

IUPAC4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2c[nH]c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C31H32FN5O4/c1-31(2,3)37-27(21-8-10-23(32)11-9-21)25(18-34-37)28(38)35-24-16-26(33-17-24)29(39)36-14-12-20(13-15-36)19-4-6-22(7-5-19)30(40)41/h4-11,16-18,20,33H,12-15H2,1-3H3,(H,35,38)(H,40,41)
InChIKeyNYKJJPHLPHICBW-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.74
Rot. Bonds6

About 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid

4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid (PubChem CID 143452156) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
PubChem CID143452156
Molecular FormulaC31H32FN5O4
Molecular Weight557.63 g/mol
Exact Mass557.24
IUPAC Name4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)n1ncc(C(=O)Nc2c[nH]c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1
InChIInChI=1S/C31H32FN5O4/c1-31(2,3)37-27(21-8-10-23(32)11-9-21)25(18-34-37)28(38)35-24-16-26(33-17-24)29(39)36-14-12-20(13-15-36)19-4-6-22(7-5-19)30(40)41/h4-11,16-18,20,33H,12-15H2,1-3H3,(H,35,38)(H,40,41)
InChIKeyNYKJJPHLPHICBW-UHFFFAOYSA-N
XLogP5.74
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-1-(4-fluorobenzyl)-N-(3-((S)-1-hydroxyethyl)phenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 91864709
WT IDH1 Inhibitor 2
CID 134693801
4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
US8785489, 4-[({[1-methyl-5-(2-pyridin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45376868
US8785489, 4-{[({5-[2-(2-fluoropyridin-4-yl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377003
US8785489, 4-[({[1-methyl-5-(2-pyridin-3-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45377004
US8785489, 4-{[({5-[2-(6-fluoropyridin-3-yl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377423
US8785489, 4-{[({5-[2-(2-fluoro-6-methylpyridin-4-yl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377424
US8785489, 4-{[({4-[1-(4-fluoro-3-methylbenzyl)-1H-pyrazol-4-yl]pyridin-2-yl}carbonyl)amino]methyl}benzoic acid
CID 86766618
5-[[2-Fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
CID 118393231
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
US9758517, Example 16
CID 136953123

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid (CID 143452156) is 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid is CC(C)(C)n1ncc(C(=O)Nc2c[nH]c(C(=O)N3CCC(c4ccc(C(=O)O)cc4)CC3)c2)c1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
The InChIKey is NYKJJPHLPHICBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-31(2,3)37-27(21-8-10-23(32)11-9-21)25(18-34-37)28(38)35-24-16-26(33-17-24)29(39)36-14-12-20(13-15-36)19-4-6-22(7-5-19)30(40)41/h4-11,16-18,20,33H,12-15H2,1-3H3,(H,35,38)(H,40,41).
What are the key properties of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid has a molecular weight of 557.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1H-pyrrole-2-carbonyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 143452156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).