N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C27H25F3N8O3S — CID 175683009

IUPACN-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCNc1ncc(-c2cnc(N)c3c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)nn(C)c23)cn1
InChIInChI=1S/C27H25F3N8O3S/c1-14(15-4-7-18(28)8-5-15)41-21-10-16(6-9-20(21)37-42(39,40)26(29)30)23-22-24(38(3)36-23)19(13-33-25(22)31)17-11-34-27(32-2)35-12-17/h4-14,26,37H,1-3H3,(H2,31,33)(H,32,34,35)/t14-/m0/s1
InChIKeyJIQWOYGSQSTDMY-AWEZNQCLSA-N
MW598.61 g/mol
LogP4.96
Rot. Bonds9

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

N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 175683009) has the molecular formula C27H25F3N8O3S and a molecular weight of 598.61 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID175683009
Molecular FormulaC27H25F3N8O3S
Molecular Weight598.61 g/mol
Exact Mass598.17
IUPAC NameN-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCNc1ncc(-c2cnc(N)c3c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)nn(C)c23)cn1
InChIInChI=1S/C27H25F3N8O3S/c1-14(15-4-7-18(28)8-5-15)41-21-10-16(6-9-20(21)37-42(39,40)26(29)30)23-22-24(38(3)36-23)19(13-33-25(22)31)17-11-34-27(32-2)35-12-17/h4-14,26,37H,1-3H3,(H2,31,33)(H,32,34,35)/t14-/m0/s1
InChIKeyJIQWOYGSQSTDMY-AWEZNQCLSA-N
XLogP4.96
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]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-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 175683009) is N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is CNc1ncc(-c2cnc(N)c3c(-c4ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c5ccc(F)cc5)c4)nn(C)c23)cn1.
What is the InChIKey of N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is JIQWOYGSQSTDMY-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H25F3N8O3S/c1-14(15-4-7-18(28)8-5-15)41-21-10-16(6-9-20(21)37-42(39,40)26(29)30)23-22-24(38(3)36-23)19(13-33-25(22)31)17-11-34-27(32-2)35-12-17/h4-14,26,37H,1-3H3,(H2,31,33)(H,32,34,35)/t14-/m0/s1.
What are the key properties of N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 598.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-methyl-7-[2-(methylamino)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 175683009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).