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

C27H25FN4O4 — CID 15958188

IUPAC(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccc(O)cc1)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C27H25FN4O4/c28-19-10-6-16(7-11-19)21-14-29-25-22(15-30-32(25)24(21)18-4-2-1-3-5-18)26(34)31-23(27(35)36)17-8-12-20(33)13-9-17/h6-15,18,23,33H,1-5H2,(H,31,34)(H,35,36)/t23-/m0/s1
InChIKeyZDQAKVNQYGGNNA-QHCPKHFHSA-N
MW488.52 g/mol
LogP4.84
Rot. Bonds6

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

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 15958188) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
PubChem CID15958188
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccc(O)cc1)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12
InChIInChI=1S/C27H25FN4O4/c28-19-10-6-16(7-11-19)21-14-29-25-22(15-30-32(25)24(21)18-4-2-1-3-5-18)26(34)31-23(27(35)36)17-8-12-20(33)13-9-17/h6-15,18,23,33H,1-5H2,(H,31,34)(H,35,36)/t23-/m0/s1
InChIKeyZDQAKVNQYGGNNA-QHCPKHFHSA-N
XLogP4.84
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid (CID 15958188) is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid is O=C(N[C@H](C(=O)O)c1ccc(O)cc1)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12.
What is the InChIKey of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is ZDQAKVNQYGGNNA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25FN4O4/c28-19-10-6-16(7-11-19)21-14-29-25-22(15-30-32(25)24(21)18-4-2-1-3-5-18)26(34)31-23(27(35)36)17-8-12-20(33)13-9-17/h6-15,18,23,33H,1-5H2,(H,31,34)(H,35,36)/t23-/m0/s1.
What are the key properties of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid?
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 488.52 g/mol, XLogP of 4.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 15958188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).