N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide

C34H49F3N5O4P — CID 143346018

IUPACN-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide
SMILESC/C=C/C(CC/C=C/CC=O)NC(C)=O.CC.CC(C)(C)O.Cc1cc(C(=O)NCc2ccc(F)c(C(F)(F)P)c2)nc2ccnn12
InChIInChI=1S/C16H14F3N4OP.C12H19NO2.C4H10O.C2H6/c1-9-6-13(22-14-4-5-21-23(9)14)15(24)20-8-10-2-3-12(17)11(7-10)16(18,19)25;1-3-8-12(13-11(2)15)9-6-4-5-7-10-14;1-4(2,3)5;1-2/h2-7H,8,25H2,1H3,(H,20,24);3-5,8,10,12H,6-7,9H2,1-2H3,(H,13,15);5H,1-3H3;1-2H3/b;5-4+,8-3+;;
InChIKeyBTNLVQYYECUAEZ-CPEUJLLHSA-N
MW679.77 g/mol
LogP6.83
Rot. Bonds11

About N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide

N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide (PubChem CID 143346018) has the molecular formula C34H49F3N5O4P and a molecular weight of 679.77 g/mol. Its IUPAC name is N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide.

Molecular Properties

Compound NameN-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide
PubChem CID143346018
Molecular FormulaC34H49F3N5O4P
Molecular Weight679.77 g/mol
Exact Mass679.35
IUPAC NameN-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide
SMILESC/C=C/C(CC/C=C/CC=O)NC(C)=O.CC.CC(C)(C)O.Cc1cc(C(=O)NCc2ccc(F)c(C(F)(F)P)c2)nc2ccnn12
InChIInChI=1S/C16H14F3N4OP.C12H19NO2.C4H10O.C2H6/c1-9-6-13(22-14-4-5-21-23(9)14)15(24)20-8-10-2-3-12(17)11(7-10)16(18,19)25;1-3-8-12(13-11(2)15)9-6-4-5-7-10-14;1-4(2,3)5;1-2/h2-7H,8,25H2,1H3,(H,20,24);3-5,8,10,12H,6-7,9H2,1-2H3,(H,13,15);5H,1-3H3;1-2H3/b;5-4+,8-3+;;
InChIKeyBTNLVQYYECUAEZ-CPEUJLLHSA-N
XLogP6.83
TPSA125.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-phenyl-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1924550
N-[3-(diethylamino)propyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1914168
N-butyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1733311
5-(4-fluorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2872241
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethylpyrimidine-4-carboxamide
CID 24791226
6-(4-fluorophenyl)-1-methyl-N-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134801041
N-(2,2-difluoroethyl)-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802373
N-butan-2-yl-6-(3-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 134802954
N-[3-(diethylamino)propyl]-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1919524
N-(2-methoxyethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2166914
5-(4-methylphenyl)-N-propyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124929
1-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4-carboxamide
CID 52932654

Frequently Asked Questions

What is the IUPAC name of N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide?
The IUPAC name of N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide (CID 143346018) is N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide.
What is the SMILES notation for N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide?
The canonical SMILES for N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide is C/C=C/C(CC/C=C/CC=O)NC(C)=O.CC.CC(C)(C)O.Cc1cc(C(=O)NCc2ccc(F)c(C(F)(F)P)c2)nc2ccnn12.
What is the InChIKey of N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide?
The InChIKey is BTNLVQYYECUAEZ-CPEUJLLHSA-N. The full InChI is InChI=1S/C16H14F3N4OP.C12H19NO2.C4H10O.C2H6/c1-9-6-13(22-14-4-5-21-23(9)14)15(24)20-8-10-2-3-12(17)11(7-10)16(18,19)25;1-3-8-12(13-11(2)15)9-6-4-5-7-10-14;1-4(2,3)5;1-2/h2-7H,8,25H2,1H3,(H,20,24);3-5,8,10,12H,6-7,9H2,1-2H3,(H,13,15);5H,1-3H3;1-2H3/b;5-4+,8-3+;;.
What are the key properties of N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide?
N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide has a molecular weight of 679.77 g/mol, XLogP of 6.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[difluoro(phosphanyl)methyl]-4-fluorophenyl]methyl]-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxamide;ethane;2-methylpropan-2-ol;N-[(2E,7E)-10-oxodeca-2,7-dien-4-yl]acetamide is sourced from PubChem (CID 143346018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).