ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C36H55FN6O4 — CID 143587748

IUPACethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC/C=C(\CC=CC1=C(C)NC(=O)CO1)CCNC(=O)c1cc(C(=O)NCC(CC)C(CC)CC(CC)CC)n2ncc(F)c2n1.CC
InChIInChI=1S/C34H49FN6O4.C2H6/c1-7-23(8-2)17-25(10-4)26(11-5)19-37-34(44)29-18-28(40-32-27(35)20-38-41(29)32)33(43)36-16-15-24(9-3)13-12-14-30-22(6)39-31(42)21-45-30;1-2/h9,12,14,18,20,23,25-26H,7-8,10-11,13,15-17,19,21H2,1-6H3,(H,36,43)(H,37,44)(H,39,42);1-2H3/b14-12?,24-9+;
InChIKeyHPVCJRYNGMOAIO-MMMVZRTHSA-N
MW654.87 g/mol
LogP6.89
Rot. Bonds17

About ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 143587748) has the molecular formula C36H55FN6O4 and a molecular weight of 654.87 g/mol. Its IUPAC name is ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Nameethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID143587748
Molecular FormulaC36H55FN6O4
Molecular Weight654.87 g/mol
Exact Mass654.43
IUPAC Nameethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC/C=C(\CC=CC1=C(C)NC(=O)CO1)CCNC(=O)c1cc(C(=O)NCC(CC)C(CC)CC(CC)CC)n2ncc(F)c2n1.CC
InChIInChI=1S/C34H49FN6O4.C2H6/c1-7-23(8-2)17-25(10-4)26(11-5)19-37-34(44)29-18-28(40-32-27(35)20-38-41(29)32)33(43)36-16-15-24(9-3)13-12-14-30-22(6)39-31(42)21-45-30;1-2/h9,12,14,18,20,23,25-26H,7-8,10-11,13,15-17,19,21H2,1-6H3,(H,36,43)(H,37,44)(H,39,42);1-2H3/b14-12?,24-9+;
InChIKeyHPVCJRYNGMOAIO-MMMVZRTHSA-N
XLogP6.89
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(Z)-2-methylidene-4-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 88267123
7-N-(cyclohexylmethyl)-3-fluoro-5-N-[(5-oxomorpholin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 90960933
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
3-fluoro-5-N-[(3-methoxy-3,4,7,8-tetrahydro-2H-1,4-benzoxazin-6-yl)methyl]-7-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587678
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
5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587749
7-N-[(2E,4Z)-4-[4-(butylamino)-4-oxobutan-2-ylidene]-2-but-3-ynylidenecyclohexyl]-5-N-[(2E)-2-[(2-methyl-5-oxo-4H-1,4-oxazin-3-yl)methylidene]but-3-enyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;propan-1-amine
CID 143342417
7-N-(cyclopentylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587538
ethane;7-N-methyl-7-N-[(1-methyl-3,5-dipropylcyclohexyl)methyl]-5-N-[(3-methyl-2-oxo-4,7-dihydrocycloocta[d][1,3]oxazol-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587993
7-[[[1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]amino]methyl]-N-[[(5E,8Z)-3-methylidene-7,10-dihydro-4H-cycloocta[b][1,4]oxazin-6-yl]methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide;formaldehyde
CID 143588118
7-N-(1-bicyclo[2.2.2]octanylmethyl)-5-N-[(3-oxo-7,8-dihydro-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143588185

Frequently Asked Questions

What is the IUPAC name of ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 143587748) is ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C/C=C(\CC=CC1=C(C)NC(=O)CO1)CCNC(=O)c1cc(C(=O)NCC(CC)C(CC)CC(CC)CC)n2ncc(F)c2n1.CC.
What is the InChIKey of ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is HPVCJRYNGMOAIO-MMMVZRTHSA-N. The full InChI is InChI=1S/C34H49FN6O4.C2H6/c1-7-23(8-2)17-25(10-4)26(11-5)19-37-34(44)29-18-28(40-32-27(35)20-38-41(29)32)33(43)36-16-15-24(9-3)13-12-14-30-22(6)39-31(42)21-45-30;1-2/h9,12,14,18,20,23,25-26H,7-8,10-11,13,15-17,19,21H2,1-6H3,(H,36,43)(H,37,44)(H,39,42);1-2H3/b14-12?,24-9+;.
What are the key properties of ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 654.87 g/mol, XLogP of 6.89, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-N-[(3E)-3-ethylidene-6-(3-methyl-5-oxo-4H-1,4-oxazin-2-yl)hex-5-enyl]-3-fluoro-7-N-(2,3,5-triethylheptyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 143587748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).