4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid

C34H37FN4O3 — CID 67989484

IUPAC4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCC(c3c(C(=O)N4CC[C@H](C5C=CC=CC5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H37FN4O3/c35-29-10-12-30(13-11-29)39-32(26-15-19-37(20-16-26)18-14-24-6-8-27(9-7-24)34(41)42)31(22-36-39)33(40)38-21-17-28(23-38)25-4-2-1-3-5-25/h1-4,6-13,22,25-26,28H,5,14-21,23H2,(H,41,42)/t25?,28-/m0/s1
InChIKeyMGWFQQNPYMROTI-NMXAJACMSA-N
MW568.69 g/mol
LogP5.73
Rot. Bonds8

About 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid

4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid (PubChem CID 67989484) has the molecular formula C34H37FN4O3 and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
PubChem CID67989484
Molecular FormulaC34H37FN4O3
Molecular Weight568.69 g/mol
Exact Mass568.28
IUPAC Name4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2CCC(c3c(C(=O)N4CC[C@H](C5C=CC=CC5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H37FN4O3/c35-29-10-12-30(13-11-29)39-32(26-15-19-37(20-16-26)18-14-24-6-8-27(9-7-24)34(41)42)31(22-36-39)33(40)38-21-17-28(23-38)25-4-2-1-3-5-25/h1-4,6-13,22,25-26,28H,5,14-21,23H2,(H,41,42)/t25?,28-/m0/s1
InChIKeyMGWFQQNPYMROTI-NMXAJACMSA-N
XLogP5.73
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.69
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid (CID 67989484) is 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2CCC(c3c(C(=O)N4CC[C@H](C5C=CC=CC5)C4)cnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
The InChIKey is MGWFQQNPYMROTI-NMXAJACMSA-N. The full InChI is InChI=1S/C34H37FN4O3/c35-29-10-12-30(13-11-29)39-32(26-15-19-37(20-16-26)18-14-24-6-8-27(9-7-24)34(41)42)31(22-36-39)33(40)38-21-17-28(23-38)25-4-2-1-3-5-25/h1-4,6-13,22,25-26,28H,5,14-21,23H2,(H,41,42)/t25?,28-/m0/s1.
What are the key properties of 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid?
4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid has a molecular weight of 568.69 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[(3R)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 67989484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).