4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid

C33H32F2N4O3 — CID 76524807

IUPAC4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C33H32F2N4O3/c34-27-10-11-30(29(35)18-27)39-31(24-12-15-37(16-13-24)20-22-6-8-25(9-7-22)33(41)42)28(19-36-39)32(40)38-17-14-26(21-38)23-4-2-1-3-5-23/h1-11,18-19,24,26H,12-17,20-21H2,(H,41,42)
InChIKeyVUUATEQQGUWFLK-UHFFFAOYSA-N
MW570.64 g/mol
LogP5.86
Rot. Bonds7

About 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 76524807) has the molecular formula C33H32F2N4O3 and a molecular weight of 570.64 g/mol. Its IUPAC name is 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID76524807
Molecular FormulaC33H32F2N4O3
Molecular Weight570.64 g/mol
Exact Mass570.24
IUPAC Name4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C33H32F2N4O3/c34-27-10-11-30(29(35)18-27)39-31(24-12-15-37(16-13-24)20-22-6-8-25(9-7-22)33(41)42)28(19-36-39)32(40)38-17-14-26(21-38)23-4-2-1-3-5-23/h1-11,18-19,24,26H,12-17,20-21H2,(H,41,42)
InChIKeyVUUATEQQGUWFLK-UHFFFAOYSA-N
XLogP5.86
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.64
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid (CID 76524807) is 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is VUUATEQQGUWFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O3/c34-27-10-11-30(29(35)18-27)39-31(24-12-15-37(16-13-24)20-22-6-8-25(9-7-22)33(41)42)28(19-36-39)32(40)38-17-14-26(21-38)23-4-2-1-3-5-23/h1-11,18-19,24,26H,12-17,20-21H2,(H,41,42).
What are the key properties of 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 570.64 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(2,4-difluorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 76524807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).