3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid

C36H38FN5O4 — CID 67976711

IUPAC3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C36H38FN5O4/c37-30-10-12-31(13-11-30)42-34(32(22-39-42)36(46)41-21-17-29(24-41)26-4-2-1-3-5-26)27-15-19-40(20-16-27)23-25-6-8-28(9-7-25)35(45)38-18-14-33(43)44/h1-13,22,27,29H,14-21,23-24H2,(H,38,45)(H,43,44)/t29-/m0/s1
InChIKeyQPYXOFIHIHMJQK-LJAQVGFWSA-N
MW623.73 g/mol
LogP5.23
Rot. Bonds10

About 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 67976711) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID67976711
Molecular FormulaC36H38FN5O4
Molecular Weight623.73 g/mol
Exact Mass623.29
IUPAC Name3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C36H38FN5O4/c37-30-10-12-31(13-11-30)42-34(32(22-39-42)36(46)41-21-17-29(24-41)26-4-2-1-3-5-26)27-15-19-40(20-16-27)23-25-6-8-28(9-7-25)35(45)38-18-14-33(43)44/h1-13,22,27,29H,14-21,23-24H2,(H,38,45)(H,43,44)/t29-/m0/s1
InChIKeyQPYXOFIHIHMJQK-LJAQVGFWSA-N
XLogP5.23
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid (CID 67976711) is 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is QPYXOFIHIHMJQK-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H38FN5O4/c37-30-10-12-31(13-11-30)42-34(32(22-39-42)36(46)41-21-17-29(24-41)26-4-2-1-3-5-26)27-15-19-40(20-16-27)23-25-6-8-28(9-7-25)35(45)38-18-14-33(43)44/h1-13,22,27,29H,14-21,23-24H2,(H,38,45)(H,43,44)/t29-/m0/s1.
What are the key properties of 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 623.73 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67976711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).