N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine

C48H65F2N5O4 — CID 177169140

IUPACN-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine
SMILESC#Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(C)cc4)cc2)CC3)ccc1OC.CC.CC(C)=O.CCC(C)CC(CC(C)CC)N(C)C
InChIInChI=1S/C30H24F2N4O3.C13H29N.C3H6O.C2H6/c1-4-20-17-21(7-14-26(20)39-3)28(37)34-25-18-33-36-16-15-35(29(38)27(25)36)24-12-10-23(11-13-24)30(31,32)22-8-5-19(2)6-9-22;1-7-11(3)9-13(14(5)6)10-12(4)8-2;1-3(2)4;1-2/h1,5-14,17-18H,15-16H2,2-3H3,(H,34,37);11-13H,7-10H2,1-6H3;1-2H3;1-2H3
InChIKeyZSCXUJCORRSVGT-UHFFFAOYSA-N
MW814.08 g/mol
LogP10.64
Rot. Bonds13

About N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine

N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine (PubChem CID 177169140) has the molecular formula C48H65F2N5O4 and a molecular weight of 814.08 g/mol. Its IUPAC name is N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine.

Molecular Properties

Compound NameN-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine
PubChem CID177169140
Molecular FormulaC48H65F2N5O4
Molecular Weight814.08 g/mol
Exact Mass813.50
IUPAC NameN-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine
SMILESC#Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(C)cc4)cc2)CC3)ccc1OC.CC.CC(C)=O.CCC(C)CC(CC(C)CC)N(C)C
InChIInChI=1S/C30H24F2N4O3.C13H29N.C3H6O.C2H6/c1-4-20-17-21(7-14-26(20)39-3)28(37)34-25-18-33-36-16-15-35(29(38)27(25)36)24-12-10-23(11-13-24)30(31,32)22-8-5-19(2)6-9-22;1-7-11(3)9-13(14(5)6)10-12(4)8-2;1-3(2)4;1-2/h1,5-14,17-18H,15-16H2,2-3H3,(H,34,37);11-13H,7-10H2,1-6H3;1-2H3;1-2H3
InChIKeyZSCXUJCORRSVGT-UHFFFAOYSA-N
XLogP10.64
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.08
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine with MolForge

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Related Compounds

N-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide;N,N-dimethylacetamide
CID 177169121
3-cyano-4-methoxy-N-[4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 170712845
3-cyano-N-[5-[4-[difluoro-[2-(methylamino)-4-pyridinyl]methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide;ethane
CID 170713665
N-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-7-[[methyl(methylsulfinyl)amino]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide
CID 177169200
3-cyano-N-[5-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 174162883
3-cyano-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 170712755
3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
CID 170713174
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-ethylsulfonyl-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169295
tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate
CID 170713371
3-cyano-N-[(7R)-5-[4-[difluoro(phenyl)methyl]phenyl]-7-[2-[methyl-[2-(methylamino)ethylsulfonyl]amino]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-4-methoxybenzamide
CID 177169062
3-cyano-N-[(2S,6S)-7-[4-[difluoro(phenyl)methyl]phenyl]-4-[1-(ethylamino)-1-oxopropan-2-yl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-4-methoxybenzamide
CID 177169251
N-[(2S,6S)-4-acetyl-7-[4-[difluoro-(4-fluorophenyl)methyl]phenyl]-8-oxo-1,4,7,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-10-yl]-3-cyano-4-methoxybenzamide
CID 177169224

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine?
The IUPAC name of N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine (CID 177169140) is N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine.
What is the SMILES notation for N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine?
The canonical SMILES for N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine is C#Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(C)cc4)cc2)CC3)ccc1OC.CC.CC(C)=O.CCC(C)CC(CC(C)CC)N(C)C.
What is the InChIKey of N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine?
The InChIKey is ZSCXUJCORRSVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O3.C13H29N.C3H6O.C2H6/c1-4-20-17-21(7-14-26(20)39-3)28(37)34-25-18-33-36-16-15-35(29(38)27(25)36)24-12-10-23(11-13-24)30(31,32)22-8-5-19(2)6-9-22;1-7-11(3)9-13(14(5)6)10-12(4)8-2;1-3(2)4;1-2/h1,5-14,17-18H,15-16H2,2-3H3,(H,34,37);11-13H,7-10H2,1-6H3;1-2H3;1-2H3.
What are the key properties of N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine?
N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine has a molecular weight of 814.08 g/mol, XLogP of 10.64, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[difluoro-(4-methylphenyl)methyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-ethynyl-4-methoxybenzamide;ethane;propan-2-one;N,N,3,7-tetramethylnonan-5-amine is sourced from PubChem (CID 177169140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).