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

C25H30FN5O3 — CID 15958167

IUPAC(2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O
InChIInChI=1S/C25H30FN5O3/c26-18-11-9-16(10-12-18)19-14-28-23-20(24(32)30-21(25(33)34)8-4-5-13-27)15-29-31(23)22(19)17-6-2-1-3-7-17/h9-12,14-15,17,21H,1-8,13,27H2,(H,30,32)(H,33,34)/t21-/m0/s1
InChIKeyQGQUJUBXBHNOOC-NRFANRHFSA-N
MW467.55 g/mol
LogP3.90
Rot. Bonds9

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

(2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid (PubChem CID 15958167) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid
PubChem CID15958167
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Name(2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O
InChIInChI=1S/C25H30FN5O3/c26-18-11-9-16(10-12-18)19-14-28-23-20(24(32)30-21(25(33)34)8-4-5-13-27)15-29-31(23)22(19)17-6-2-1-3-7-17/h9-12,14-15,17,21H,1-8,13,27H2,(H,30,32)(H,33,34)/t21-/m0/s1
InChIKeyQGQUJUBXBHNOOC-NRFANRHFSA-N
XLogP3.90
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid (CID 15958167) is (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)c1cnn2c(C3CCCCC3)c(-c3ccc(F)cc3)cnc12)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid?
The InChIKey is QGQUJUBXBHNOOC-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30FN5O3/c26-18-11-9-16(10-12-18)19-14-28-23-20(24(32)30-21(25(33)34)8-4-5-13-27)15-29-31(23)22(19)17-6-2-1-3-7-17/h9-12,14-15,17,21H,1-8,13,27H2,(H,30,32)(H,33,34)/t21-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid?
(2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid has a molecular weight of 467.55 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 15958167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).