5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol

C37H58F3N7O4 — CID 143342110

IUPAC5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol
SMILESC=CCO.CC.CC.CC.CC/C=C/C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NCC2=NC(C(F)F)=NC=CC2)nc2ccnn12.CF
InChIInChI=1S/C27H31F2N7O3.C3H6O.3C2H6.CH3F/c1-3-4-8-19(9-5-7-18(2)12-15-37)34-27(39)22-16-21(35-23-11-14-32-36(22)23)26(38)31-17-20-10-6-13-30-25(33-20)24(28)29;1-2-3-4;4*1-2/h4,6-8,11,13-16,19,24H,3,5,9-10,12,17H2,1-2H3,(H,31,38)(H,34,39);2,4H,1,3H2;3*1-2H3;1H3/b8-4+,18-7+;;;;;
InChIKeyJYWYJTZEBGLMIS-QWRKFZFMSA-N
MW721.91 g/mol
LogP7.69
Rot. Bonds14

About 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol

5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol (PubChem CID 143342110) has the molecular formula C37H58F3N7O4 and a molecular weight of 721.91 g/mol. Its IUPAC name is 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol.

Molecular Properties

Compound Name5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol
PubChem CID143342110
Molecular FormulaC37H58F3N7O4
Molecular Weight721.91 g/mol
Exact Mass721.45
IUPAC Name5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol
SMILESC=CCO.CC.CC.CC.CC/C=C/C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NCC2=NC(C(F)F)=NC=CC2)nc2ccnn12.CF
InChIInChI=1S/C27H31F2N7O3.C3H6O.3C2H6.CH3F/c1-3-4-8-19(9-5-7-18(2)12-15-37)34-27(39)22-16-21(35-23-11-14-32-36(22)23)26(38)31-17-20-10-6-13-30-25(33-20)24(28)29;1-2-3-4;4*1-2/h4,6-8,11,13-16,19,24H,3,5,9-10,12,17H2,1-2H3,(H,31,38)(H,34,39);2,4H,1,3H2;3*1-2H3;1H3/b8-4+,18-7+;;;;;
InChIKeyJYWYJTZEBGLMIS-QWRKFZFMSA-N
XLogP7.69
TPSA150.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.91
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propane
CID 143345576
5-N-[(E)-2-methyl-3-(5-oxo-2-prop-2-enyl-4H-1,4-oxazin-3-yl)prop-2-enyl]-7-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587604
N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19449512
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143342111
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
7-N-[(3Z,6E)-6-cyanocyclodeca-3,6-dien-1-yl]-3-fluoro-5-N-methylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143344929
5-N-[[3-[difluoro(phosphanyl)methyl]-4-fluorocyclohepta-1,3,6-trien-1-yl]methyl]-7-N-[(3Z,5E)-5-(1,2-dihydroxyethenyl)-2,4,7-trimethylcyclonona-3,5-dien-1-yl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143345577
3-fluoro-5-formyl-N-(pyrimidin-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143588094
3-Fluoro-5-formylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143588273
5-formyl-3-phosphanyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 143588430
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-methyl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 167807057

Frequently Asked Questions

What is the IUPAC name of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol?
The IUPAC name of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol (CID 143342110) is 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol.
What is the SMILES notation for 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol?
The canonical SMILES for 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol is C=CCO.CC.CC.CC.CC/C=C/C(CC/C=C(\C)CC=O)NC(=O)c1cc(C(=O)NCC2=NC(C(F)F)=NC=CC2)nc2ccnn12.CF.
What is the InChIKey of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol?
The InChIKey is JYWYJTZEBGLMIS-QWRKFZFMSA-N. The full InChI is InChI=1S/C27H31F2N7O3.C3H6O.3C2H6.CH3F/c1-3-4-8-19(9-5-7-18(2)12-15-37)34-27(39)22-16-21(35-23-11-14-32-36(22)23)26(38)31-17-20-10-6-13-30-25(33-20)24(28)29;1-2-3-4;4*1-2/h4,6-8,11,13-16,19,24H,3,5,9-10,12,17H2,1-2H3,(H,31,38)(H,34,39);2,4H,1,3H2;3*1-2H3;1H3/b8-4+,18-7+;;;;;.
What are the key properties of 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol?
5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol has a molecular weight of 721.91 g/mol, XLogP of 7.69, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[2-(difluoromethyl)-5H-1,3-diazepin-4-yl]methyl]-7-N-[(3E,8E)-9-methyl-11-oxoundeca-3,8-dien-5-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;ethane;fluoromethane;prop-2-en-1-ol is sourced from PubChem (CID 143342110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).