N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

C21H32N6O5S — CID 146047421

IUPACN-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCOCc1ccc(NC2CC(NC(=O)C3CC3)NC3NN(C)C(=O)C23)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C21H32N6O5S/c1-26-21(29)18-15(10-17(23-19(18)25-26)24-20(28)13-6-7-13)22-14-8-5-12(11-32-3)9-16(14)27(2)33(4,30)31/h5,8-9,13,15,17-19,22-23,25H,6-7,10-11H2,1-4H3,(H,24,28)
InChIKeyLAYFRECWKKGKGW-UHFFFAOYSA-N
MW480.59 g/mol
LogP-0.23
Rot. Bonds8

About N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 146047421) has the molecular formula C21H32N6O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
PubChem CID146047421
Molecular FormulaC21H32N6O5S
Molecular Weight480.59 g/mol
Exact Mass480.22
IUPAC NameN-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
SMILESCOCc1ccc(NC2CC(NC(=O)C3CC3)NC3NN(C)C(=O)C23)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C21H32N6O5S/c1-26-21(29)18-15(10-17(23-19(18)25-26)24-20(28)13-6-7-13)22-14-8-5-12(11-32-3)9-16(14)27(2)33(4,30)31/h5,8-9,13,15,17-19,22-23,25H,6-7,10-11H2,1-4H3,(H,24,28)
InChIKeyLAYFRECWKKGKGW-UHFFFAOYSA-N
XLogP-0.23
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide (CID 146047421) is N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is COCc1ccc(NC2CC(NC(=O)C3CC3)NC3NN(C)C(=O)C23)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
The InChIKey is LAYFRECWKKGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O5S/c1-26-21(29)18-15(10-17(23-19(18)25-26)24-20(28)13-6-7-13)22-14-8-5-12(11-32-3)9-16(14)27(2)33(4,30)31/h5,8-9,13,15,17-19,22-23,25H,6-7,10-11H2,1-4H3,(H,24,28).
What are the key properties of N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide?
N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 480.59 g/mol, XLogP of -0.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(methoxymethyl)-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 146047421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).