(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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Related Compounds

2,7-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 936600
7-Cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15958132
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methyl-pentanoic acid
CID 15958166
(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 15958171
(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15958172
N-[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958192
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 45102785
(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45487861
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869938
(6R)-9-fluoro-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
CID 137458870
2,5-dimethyl-N,3-diphenylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1838290

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).