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

C28H27FN4O4 — CID 15958171

IUPAC(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C28H27FN4O4/c29-20-10-8-18(9-11-20)22-15-30-26-23(16-31-33(26)25(22)19-4-2-1-3-5-19)27(35)32-24(28(36)37)14-17-6-12-21(34)13-7-17/h6-13,15-16,19,24,34H,1-5,14H2,(H,32,35)(H,36,37)/t24-/m1/s1
InChIKeyJEPNDASPVGSQMU-XMMPIXPASA-N
MW502.55 g/mol
LogP4.71
Rot. Bonds7

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

(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 15958171) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID15958171
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Name(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C28H27FN4O4/c29-20-10-8-18(9-11-20)22-15-30-26-23(16-31-33(26)25(22)19-4-2-1-3-5-19)27(35)32-24(28(36)37)14-17-6-12-21(34)13-7-17/h6-13,15-16,19,24,34H,1-5,14H2,(H,32,35)(H,36,37)/t24-/m1/s1
InChIKeyJEPNDASPVGSQMU-XMMPIXPASA-N
XLogP4.71
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 15958171) is (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12.
What is the InChIKey of (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JEPNDASPVGSQMU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27FN4O4/c29-20-10-8-18(9-11-20)22-15-30-26-23(16-31-33(26)25(22)19-4-2-1-3-5-19)27(35)32-24(28(36)37)14-17-6-12-21(34)13-7-17/h6-13,15-16,19,24,34H,1-5,14H2,(H,32,35)(H,36,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 502.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 15958171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).