7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane

C27H39FN4O5 — CID 143342707

IUPAC7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane
SMILESCC/C=C/C(CC/C(C)=C(\C)CC=O)NC(=O)c1cc(C(=O)O)nc2c(CF)cnn12.COC(C)(C)C
InChIInChI=1S/C22H27FN4O4.C5H12O/c1-4-5-6-17(8-7-14(2)15(3)9-10-28)25-21(29)19-11-18(22(30)31)26-20-16(12-23)13-24-27(19)20;1-5(2,3)6-4/h5-6,10-11,13,17H,4,7-9,12H2,1-3H3,(H,25,29)(H,30,31);1-4H3/b6-5+,15-14+;
InChIKeyKBNHJMIKWVCGIL-IYBNFNEGSA-N
MW518.63 g/mol
LogP5.10
Rot. Bonds11

About 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane

7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane (PubChem CID 143342707) has the molecular formula C27H39FN4O5 and a molecular weight of 518.63 g/mol. Its IUPAC name is 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane
PubChem CID143342707
Molecular FormulaC27H39FN4O5
Molecular Weight518.63 g/mol
Exact Mass518.29
IUPAC Name7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane
SMILESCC/C=C/C(CC/C(C)=C(\C)CC=O)NC(=O)c1cc(C(=O)O)nc2c(CF)cnn12.COC(C)(C)C
InChIInChI=1S/C22H27FN4O4.C5H12O/c1-4-5-6-17(8-7-14(2)15(3)9-10-28)25-21(29)19-11-18(22(30)31)26-20-16(12-23)13-24-27(19)20;1-5(2,3)6-4/h5-6,10-11,13,17H,4,7-9,12H2,1-3H3,(H,25,29)(H,30,31);1-4H3/b6-5+,15-14+;
InChIKeyKBNHJMIKWVCGIL-IYBNFNEGSA-N
XLogP5.10
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.63
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane with MolForge

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Related Compounds

7-[(4-Fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461660
3-Fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 70318256
5-[(4-Fluoro-3,3-dimethylcyclohexa-1,5-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320619
Methyl 3-fluoro-7-[(4-methoxycarbonyl-4-methylcyclohexen-1-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 70322131
3-fluoro-5-[[(1S,2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70947834
Methyl 7-[(4-ethyl-4-methoxycarbonylcyclohexen-1-yl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 70947835
3-Fluoro-7-[(5-methoxycarbonyl-2,5-dimethylheptyl)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 71065391
tert-butyl 3-fluoro-5-[[(2R)-2-hydroxy-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 71178386
5-[(4-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 143343704
(3Z)-3-[(2E)-2-ethylidene-3-[[5-[[(2E,3Z,5E)-2-ethylidene-6-(trifluoromethoxy)hepta-3,5-dienyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoic acid
CID 143344500
7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143342708
5-[(4-Fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 143344889

Frequently Asked Questions

What is the IUPAC name of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane?
The IUPAC name of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane (CID 143342707) is 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane.
What is the SMILES notation for 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane?
The canonical SMILES for 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane is CC/C=C/C(CC/C(C)=C(\C)CC=O)NC(=O)c1cc(C(=O)O)nc2c(CF)cnn12.COC(C)(C)C.
What is the InChIKey of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane?
The InChIKey is KBNHJMIKWVCGIL-IYBNFNEGSA-N. The full InChI is InChI=1S/C22H27FN4O4.C5H12O/c1-4-5-6-17(8-7-14(2)15(3)9-10-28)25-21(29)19-11-18(22(30)31)26-20-16(12-23)13-24-27(19)20;1-5(2,3)6-4/h5-6,10-11,13,17H,4,7-9,12H2,1-3H3,(H,25,29)(H,30,31);1-4H3/b6-5+,15-14+;.
What are the key properties of 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane?
7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane has a molecular weight of 518.63 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3E,8E)-8,9-dimethyl-11-oxoundeca-3,8-dien-5-yl]carbamoyl]-3-(fluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-methoxy-2-methylpropane is sourced from PubChem (CID 143342707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).