N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

C31H37F3N6O3S — CID 164769188

IUPACN-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCOCCN(C)C1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1
InChIInChI=1S/C31H37F3N6O3S/c1-18(2)40-30-22(19-9-11-20(12-10-19)39(3)13-14-43-4)17-36-31(35)28(30)29(37-40)21-15-25(34)26(16-24(21)33)38-44(41,42)27-8-6-5-7-23(27)32/h5-8,15-20,38H,9-14H2,1-4H3,(H2,35,36)
InChIKeyYYKZPRXEVUHAQA-UHFFFAOYSA-N
MW630.74 g/mol
LogP6.08
Rot. Bonds10

About N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 164769188) has the molecular formula C31H37F3N6O3S and a molecular weight of 630.74 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID164769188
Molecular FormulaC31H37F3N6O3S
Molecular Weight630.74 g/mol
Exact Mass630.26
IUPAC NameN-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCOCCN(C)C1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1
InChIInChI=1S/C31H37F3N6O3S/c1-18(2)40-30-22(19-9-11-20(12-10-19)39(3)13-14-43-4)17-36-31(35)28(30)29(37-40)21-15-25(34)26(16-24(21)33)38-44(41,42)27-8-6-5-7-23(27)32/h5-8,15-20,38H,9-14H2,1-4H3,(H2,35,36)
InChIKeyYYKZPRXEVUHAQA-UHFFFAOYSA-N
XLogP6.08
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (CID 164769188) is N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is COCCN(C)C1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1.
What is the InChIKey of N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is YYKZPRXEVUHAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3S/c1-18(2)40-30-22(19-9-11-20(12-10-19)39(3)13-14-43-4)17-36-31(35)28(30)29(37-40)21-15-25(34)26(16-24(21)33)38-44(41,42)27-8-6-5-7-23(27)32/h5-8,15-20,38H,9-14H2,1-4H3,(H2,35,36).
What are the key properties of N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 630.74 g/mol, XLogP of 6.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164769188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).