N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide

C31H32F3N7O5S — CID 168945196

IUPACN-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCOC[C@@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCOCC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C31H32F3N7O5S/c1-40-29-23(20-14-37-41(16-20)22-9-11-45-12-10-22)15-36-30(35)27(29)28(38-40)19-5-8-24(39-47(42,43)31(33)34)25(13-19)46-26(17-44-2)18-3-6-21(32)7-4-18/h3-8,13-16,22,26,31,39H,9-12,17H2,1-2H3,(H2,35,36)/t26-/m1/s1
InChIKeyACRKOLOFYONTLK-AREMUKBSSA-N
MW671.70 g/mol
LogP5.30
Rot. Bonds11

About N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945196) has the molecular formula C31H32F3N7O5S and a molecular weight of 671.70 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID168945196
Molecular FormulaC31H32F3N7O5S
Molecular Weight671.70 g/mol
Exact Mass671.21
IUPAC NameN-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCOC[C@@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCOCC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C31H32F3N7O5S/c1-40-29-23(20-14-37-41(16-20)22-9-11-45-12-10-22)15-36-30(35)27(29)28(38-40)19-5-8-24(39-47(42,43)31(33)34)25(13-19)46-26(17-44-2)18-3-6-21(32)7-4-18/h3-8,13-16,22,26,31,39H,9-12,17H2,1-2H3,(H2,35,36)/t26-/m1/s1
InChIKeyACRKOLOFYONTLK-AREMUKBSSA-N
XLogP5.30
TPSA148.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.70
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945196) is N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide is COC[C@@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCOCC5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is ACRKOLOFYONTLK-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32F3N7O5S/c1-40-29-23(20-14-37-41(16-20)22-9-11-45-12-10-22)15-36-30(35)27(29)28(38-40)19-5-8-24(39-47(42,43)31(33)34)25(13-19)46-26(17-44-2)18-3-6-21(32)7-4-18/h3-8,13-16,22,26,31,39H,9-12,17H2,1-2H3,(H2,35,36)/t26-/m1/s1.
What are the key properties of N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 671.70 g/mol, XLogP of 5.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-methyl-7-[1-(oxan-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)-2-methoxyethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).