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

C25H29FN4O3 — CID 15958166

IUPAC(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O
InChIInChI=1S/C25H29FN4O3/c1-15(2)12-21(25(32)33)29-24(31)20-14-28-30-22(17-6-4-3-5-7-17)19(13-27-23(20)30)16-8-10-18(26)11-9-16/h8-11,13-15,17,21H,3-7,12H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyOIBFKVIPSHZNFL-NRFANRHFSA-N
MW452.53 g/mol
LogP4.81
Rot. Bonds7

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

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 15958166) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID15958166
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O
InChIInChI=1S/C25H29FN4O3/c1-15(2)12-21(25(32)33)29-24(31)20-14-28-30-22(17-6-4-3-5-7-17)19(13-27-23(20)30)16-8-10-18(26)11-9-16/h8-11,13-15,17,21H,3-7,12H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyOIBFKVIPSHZNFL-NRFANRHFSA-N
XLogP4.81
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid (CID 15958166) is (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O.
What is the InChIKey of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is OIBFKVIPSHZNFL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-15(2)12-21(25(32)33)29-24(31)20-14-28-30-22(17-6-4-3-5-7-17)19(13-27-23(20)30)16-8-10-18(26)11-9-16/h8-11,13-15,17,21H,3-7,12H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 452.53 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-methylpentanoic acid is sourced from PubChem (CID 15958166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).