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

C32H34FN5O4 — CID 143451830

IUPAC4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
SMILESCn1cc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C32H34FN5O4/c1-32(2,3)38-28(22-9-11-24(33)12-10-22)26(18-34-38)29(39)35-25-17-27(36(4)19-25)30(40)37-15-13-21(14-16-37)20-5-7-23(8-6-20)31(41)42/h5-12,17-19,21H,13-16H2,1-4H3,(H,35,39)(H,41,42)
InChIKeyGMHLHHICPLKMQF-UHFFFAOYSA-N
MW571.65 g/mol
LogP5.75
Rot. Bonds6

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

4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid (PubChem CID 143451830) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
PubChem CID143451830
Molecular FormulaC32H34FN5O4
Molecular Weight571.65 g/mol
Exact Mass571.26
IUPAC Name4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid
SMILESCn1cc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C32H34FN5O4/c1-32(2,3)38-28(22-9-11-24(33)12-10-22)26(18-34-38)29(39)35-25-17-27(36(4)19-25)30(40)37-15-13-21(14-16-37)20-5-7-23(8-6-20)31(41)42/h5-12,17-19,21H,13-16H2,1-4H3,(H,35,39)(H,41,42)
InChIKeyGMHLHHICPLKMQF-UHFFFAOYSA-N
XLogP5.75
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Keap1-Nrf2-IN-3
CID 126754534
5-[(1S,2S)-2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754290
5-[2-(1-Methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
CID 126754466
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-{[({5-[2-(6-fluoropyridin-3-yl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 45377423
US10196354, Example 1Y
CID 73295763
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
US11479550, Example 4-8(2)
CID 166175789
4-[3-[4-Carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013438
US11479550, Example 3-5(2)
CID 166175784

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid (CID 143451830) is 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-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]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid is Cn1cc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)N1CCC(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
The InChIKey is GMHLHHICPLKMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-32(2,3)38-28(22-9-11-24(33)12-10-22)26(18-34-38)29(39)35-25-17-27(36(4)19-25)30(40)37-15-13-21(14-16-37)20-5-7-23(8-6-20)31(41)42/h5-12,17-19,21H,13-16H2,1-4H3,(H,35,39)(H,41,42).
What are the key properties of 4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid?
4-[1-[4-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid has a molecular weight of 571.65 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1-methylpyrrole-2-carbonyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 143451830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).