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

C32H29ClF2N6O4 — CID 177169121

IUPACN-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(Cl)cc4)cc2)CC3)cc1C#N
InChIInChI=1S/C28H20ClF2N5O3.C4H9NO/c1-39-24-11-2-17(14-18(24)15-32)26(37)34-23-16-33-36-13-12-35(27(38)25(23)36)22-9-5-20(6-10-22)28(30,31)19-3-7-21(29)8-4-19;1-4(6)5(2)3/h2-11,14,16H,12-13H2,1H3,(H,34,37);1-3H3
InChIKeyWFMKPWYFOWDAAU-UHFFFAOYSA-N
MW635.07 g/mol
LogP5.56
Rot. Bonds6

About 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

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 (PubChem CID 177169121) has the molecular formula C32H29ClF2N6O4 and a molecular weight of 635.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide;N,N-dimethylacetamide
PubChem CID177169121
Molecular FormulaC32H29ClF2N6O4
Molecular Weight635.07 g/mol
Exact Mass634.19
IUPAC NameN-[5-[4-[(4-chlorophenyl)-difluoromethyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(Cl)cc4)cc2)CC3)cc1C#N
InChIInChI=1S/C28H20ClF2N5O3.C4H9NO/c1-39-24-11-2-17(14-18(24)15-32)26(37)34-23-16-33-36-13-12-35(27(38)25(23)36)22-9-5-20(6-10-22)28(30,31)19-3-7-21(29)8-4-19;1-4(6)5(2)3/h2-11,14,16H,12-13H2,1H3,(H,34,37);1-3H3
InChIKeyWFMKPWYFOWDAAU-UHFFFAOYSA-N
XLogP5.56
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N(C)C.COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(Cl)cc4)cc2)CC3)cc1C#N.
What is the InChIKey of 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?
The InChIKey is WFMKPWYFOWDAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N5O3.C4H9NO/c1-39-24-11-2-17(14-18(24)15-32)26(37)34-23-16-33-36-13-12-35(27(38)25(23)36)22-9-5-20(6-10-22)28(30,31)19-3-7-21(29)8-4-19;1-4(6)5(2)3/h2-11,14,16H,12-13H2,1H3,(H,34,37);1-3H3.
What are the key properties of 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?
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 has a molecular weight of 635.07 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177169121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).