5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

C32H32FN5O3 — CID 67976013

IUPAC5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C32H32FN5O3/c33-26-7-9-27(10-8-26)38-30(24-12-15-36(16-13-24)20-22-6-11-29(32(40)41)34-18-22)28(19-35-38)31(39)37-17-14-25(21-37)23-4-2-1-3-5-23/h1-11,18-19,24-25H,12-17,20-21H2,(H,40,41)/t25-/m0/s1
InChIKeyOAKLHVFATJMVGA-VWLOTQADSA-N
MW553.64 g/mol
LogP5.11
Rot. Bonds7

About 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid

5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 67976013) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID67976013
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Name5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C32H32FN5O3/c33-26-7-9-27(10-8-26)38-30(24-12-15-36(16-13-24)20-22-6-11-29(32(40)41)34-18-22)28(19-35-38)31(39)37-17-14-25(21-37)23-4-2-1-3-5-23/h1-11,18-19,24-25H,12-17,20-21H2,(H,40,41)/t25-/m0/s1
InChIKeyOAKLHVFATJMVGA-VWLOTQADSA-N
XLogP5.11
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid (CID 67976013) is 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is OAKLHVFATJMVGA-VWLOTQADSA-N. The full InChI is InChI=1S/C32H32FN5O3/c33-26-7-9-27(10-8-26)38-30(24-12-15-36(16-13-24)20-22-6-11-29(32(40)41)34-18-22)28(19-35-38)31(39)37-17-14-25(21-37)23-4-2-1-3-5-23/h1-11,18-19,24-25H,12-17,20-21H2,(H,40,41)/t25-/m0/s1.
What are the key properties of 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid?
5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 553.64 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67976013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).