N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide

C28H27F4N5O4S — CID 176509451

IUPACN-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(C4=CCOCC4)cnc(N)c23)ccc1NS(=O)(=O)CC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C28H27F4N5O4S/c1-16(17-3-6-20(29)7-4-17)41-23-13-19(5-8-22(23)36-42(38,39)15-28(30,31)32)25-24-26(37(2)35-25)21(14-34-27(24)33)18-9-11-40-12-10-18/h3-9,13-14,16,36H,10-12,15H2,1-2H3,(H2,33,34)/t16-/m0/s1
InChIKeyMHEBBVWLULRVED-INIZCTEOSA-N
MW605.61 g/mol
LogP5.60
Rot. Bonds8

About N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide

N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 176509451) has the molecular formula C28H27F4N5O4S and a molecular weight of 605.61 g/mol. Its IUPAC name is N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID176509451
Molecular FormulaC28H27F4N5O4S
Molecular Weight605.61 g/mol
Exact Mass605.17
IUPAC NameN-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(C4=CCOCC4)cnc(N)c23)ccc1NS(=O)(=O)CC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C28H27F4N5O4S/c1-16(17-3-6-20(29)7-4-17)41-23-13-19(5-8-22(23)36-42(38,39)15-28(30,31)32)25-24-26(37(2)35-25)21(14-34-27(24)33)18-9-11-40-12-10-18/h3-9,13-14,16,36H,10-12,15H2,1-2H3,(H2,33,34)/t16-/m0/s1
InChIKeyMHEBBVWLULRVED-INIZCTEOSA-N
XLogP5.60
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide with MolForge

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Related Compounds

N-[4-[4-amino-1-methyl-7-[1-(trifluoromethyl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946093
N-[4-(4-amino-1-methyl-7-pyridin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682952
N-[4-[4-amino-7-(4-chlorophenyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682986
N-[4-(4-amino-1-methyl-7-pyridin-3-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682956
N-[4-[4-amino-7-(6-methoxy-3-pyridinyl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946087
N-[4-[4-amino-1-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682966
N-[4-[4-amino-1-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946430
N-[4-[4-amino-1-methyl-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945218
N-[4-[4-amino-1-methyl-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1R)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682997
N-[4-[4-amino-7-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168946212
N-[4-[4-amino-7-[1-[3-(dimethylamino)cyclopentyl]pyrazol-4-yl]-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175683022
CID 168946577
CID 168946577

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide (CID 176509451) is N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide is C[C@H](Oc1cc(-c2nn(C)c3c(C4=CCOCC4)cnc(N)c23)ccc1NS(=O)(=O)CC(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is MHEBBVWLULRVED-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27F4N5O4S/c1-16(17-3-6-20(29)7-4-17)41-23-13-19(5-8-22(23)36-42(38,39)15-28(30,31)32)25-24-26(37(2)35-25)21(14-34-27(24)33)18-9-11-40-12-10-18/h3-9,13-14,16,36H,10-12,15H2,1-2H3,(H2,33,34)/t16-/m0/s1.
What are the key properties of N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide?
N-[4-[4-amino-7-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 605.61 g/mol, XLogP of 5.60, 8 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-(3,6-dihydro-2H-pyran-4-yl)-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 176509451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).