(2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid

C35H34N4O4 — CID 15958059

IUPAC(2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C35H34N4O4/c40-34(38-31(35(41)42)20-24-10-4-1-5-11-24)30-22-37-39-32(27-14-8-3-9-15-27)29(21-36-33(30)39)26-16-18-28(19-17-26)43-23-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-19,21-22,27,31H,3,8-9,14-15,20,23H2,(H,38,40)(H,41,42)/t31-/m1/s1
InChIKeyUWQFXDMCHALSAF-WJOKGBTCSA-N
MW574.68 g/mol
LogP6.45
Rot. Bonds10

About (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid

(2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 15958059) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID15958059
Molecular FormulaC35H34N4O4
Molecular Weight574.68 g/mol
Exact Mass574.26
IUPAC Name(2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12
InChIInChI=1S/C35H34N4O4/c40-34(38-31(35(41)42)20-24-10-4-1-5-11-24)30-22-37-39-32(27-14-8-3-9-15-27)29(21-36-33(30)39)26-16-18-28(19-17-26)43-23-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-19,21-22,27,31H,3,8-9,14-15,20,23H2,(H,38,40)(H,41,42)/t31-/m1/s1
InChIKeyUWQFXDMCHALSAF-WJOKGBTCSA-N
XLogP6.45
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 15958059) is (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)cnc12.
What is the InChIKey of (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is UWQFXDMCHALSAF-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H34N4O4/c40-34(38-31(35(41)42)20-24-10-4-1-5-11-24)30-22-37-39-32(27-14-8-3-9-15-27)29(21-36-33(30)39)26-16-18-28(19-17-26)43-23-25-12-6-2-7-13-25/h1-2,4-7,10-13,16-19,21-22,27,31H,3,8-9,14-15,20,23H2,(H,38,40)(H,41,42)/t31-/m1/s1.
What are the key properties of (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 574.68 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15958059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).