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

C31H27ClF2N6O4S — CID 177169200

IUPACN-[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
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(Cl)cc4)cc2)CC3CN(C)S(C)=O)cc1C#N
InChIInChI=1S/C31H27ClF2N6O4S/c1-38(45(3)43)17-25-18-39(24-11-7-22(8-12-24)31(33,34)21-5-9-23(32)10-6-21)30(42)28-26(16-36-40(25)28)37-29(41)19-4-13-27(44-2)20(14-19)15-35/h4-14,16,25H,17-18H2,1-3H3,(H,37,41)
InChIKeyZRUHCQMMTHUTRJ-UHFFFAOYSA-N
MW653.11 g/mol
LogP5.24
Rot. Bonds9

About 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

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 (PubChem CID 177169200) has the molecular formula C31H27ClF2N6O4S and a molecular weight of 653.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177169200
Molecular FormulaC31H27ClF2N6O4S
Molecular Weight653.11 g/mol
Exact Mass652.15
IUPAC NameN-[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
SMILESCOc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(Cl)cc4)cc2)CC3CN(C)S(C)=O)cc1C#N
InChIInChI=1S/C31H27ClF2N6O4S/c1-38(45(3)43)17-25-18-39(24-11-7-22(8-12-24)31(33,34)21-5-9-23(32)10-6-21)30(42)28-26(16-36-40(25)28)37-29(41)19-4-13-27(44-2)20(14-19)15-35/h4-14,16,25H,17-18H2,1-3H3,(H,37,41)
InChIKeyZRUHCQMMTHUTRJ-UHFFFAOYSA-N
XLogP5.24
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.11
LogP ≤ 55.24
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]-7-[[methyl(methylsulfinyl)amino]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccc(Cl)cc4)cc2)CC3CN(C)S(C)=O)cc1C#N.
What is the InChIKey of 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?
The InChIKey is ZRUHCQMMTHUTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF2N6O4S/c1-38(45(3)43)17-25-18-39(24-11-7-22(8-12-24)31(33,34)21-5-9-23(32)10-6-21)30(42)28-26(16-36-40(25)28)37-29(41)19-4-13-27(44-2)20(14-19)15-35/h4-14,16,25H,17-18H2,1-3H3,(H,37,41).
What are the key properties of 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?
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 has a molecular weight of 653.11 g/mol, XLogP of 5.24, 9 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]-7-[[methyl(methylsulfinyl)amino]methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide is sourced from PubChem (CID 177169200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).