N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C27H25F3N6O4S — CID 175682962

IUPACN-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCc1noc(C)c1-c1cnc(N)c2c(-c3ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c4ccc(F)cc4)c3)nn(C)c12
InChIInChI=1S/C27H25F3N6O4S/c1-13-22(15(3)40-34-13)19-12-32-26(31)23-24(33-36(4)25(19)23)17-7-10-20(35-41(37,38)27(29)30)21(11-17)39-14(2)16-5-8-18(28)9-6-16/h5-12,14,27,35H,1-4H3,(H2,31,32)/t14-/m0/s1
InChIKeyFPNXFBDVDWHQPH-AWEZNQCLSA-N
MW586.60 g/mol
LogP5.73
Rot. Bonds8

About N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 175682962) has the molecular formula C27H25F3N6O4S and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID175682962
Molecular FormulaC27H25F3N6O4S
Molecular Weight586.60 g/mol
Exact Mass586.16
IUPAC NameN-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCc1noc(C)c1-c1cnc(N)c2c(-c3ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c4ccc(F)cc4)c3)nn(C)c12
InChIInChI=1S/C27H25F3N6O4S/c1-13-22(15(3)40-34-13)19-12-32-26(31)23-24(33-36(4)25(19)23)17-7-10-20(35-41(37,38)27(29)30)21(11-17)39-14(2)16-5-8-18(28)9-6-16/h5-12,14,27,35H,1-4H3,(H2,31,32)/t14-/m0/s1
InChIKeyFPNXFBDVDWHQPH-AWEZNQCLSA-N
XLogP5.73
TPSA138.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide with MolForge

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Related Compounds

US11247990, Example 309
CID 138715654
3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]pyrazole-4-carboxamide
CID 166905189
(S)-3-(4-((difluoromethyl)sulfon-amido)-3-(1-(4-fluorophenyl)ethoxy)phenyl)-5-((4-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl)amino)-1H-pyrazole-4-carboxamide
CID 168156466
3-[4-(difluoro-methanesulfon-amido)-3-[(1S)-1-(4-fluorophenyl) ethoxy] phenyl]-5-[(pyridin-2-4-carboxamide
CID 168156675
5-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methyl-3-(pyrazin-2-ylamino)pyrazole-4-carboxamide
CID 168156796
N-[4-[4-amino-1-methyl-7-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945160
N-[4-[4-amino-7-[1-[1-(aminomethyl)cyclopropyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945167
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
N-[4-(4-amino-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-[(4-fluorophenyl)methoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945197
N-[4-[4-amino-1-methyl-7-(1-methylpiperidin-4-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945208
N-(4-(4-amino-1-methyl-7-(1-((R*)-1,2,2-trimethyl-piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrazolo [4,3-c]pyridin-3-yl)-2-((S)-1-(4-fluorophenyl) ethoxy)phenyl)-1,1-difluoromethane-sulfonamide
CID 168945209
N-(4-(4-amino-7-(1-(1,2-dimethylazetidin-3-yl)-1H-pyrazol-4-yl)-1-methyl-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-((S)-1-(4-fluorophenyl)ethoxy) phenyl)-1,1-difluoromethane-sulfonamide
CID 168945212

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 175682962) is N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[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-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is Cc1noc(C)c1-c1cnc(N)c2c(-c3ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c4ccc(F)cc4)c3)nn(C)c12.
What is the InChIKey of N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is FPNXFBDVDWHQPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H25F3N6O4S/c1-13-22(15(3)40-34-13)19-12-32-26(31)23-24(33-36(4)25(19)23)17-7-10-20(35-41(37,38)27(29)30)21(11-17)39-14(2)16-5-8-18(28)9-6-16/h5-12,14,27,35H,1-4H3,(H2,31,32)/t14-/m0/s1.
What are the key properties of N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 586.60 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 175682962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).