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

C28H28F3N7O3S — CID 168946212

IUPACN-[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
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c3ccc(F)cc3)c2)c2c(N)ncc(-c3cnn(C)c3)c21
InChIInChI=1S/C28H28F3N7O3S/c1-15(2)38-26-21(19-12-34-37(4)14-19)13-33-27(32)24(26)25(35-38)18-7-10-22(36-42(39,40)28(30)31)23(11-18)41-16(3)17-5-8-20(29)9-6-17/h5-16,28,36H,1-4H3,(H2,32,33)/t16-/m0/s1
InChIKeyUJBPKZREPIJSJT-INIZCTEOSA-N
MW599.64 g/mol
LogP5.91
Rot. Bonds9

About 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

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 (PubChem CID 168946212) has the molecular formula C28H28F3N7O3S and a molecular weight of 599.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID168946212
Molecular FormulaC28H28F3N7O3S
Molecular Weight599.64 g/mol
Exact Mass599.19
IUPAC NameN-[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
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c3ccc(F)cc3)c2)c2c(N)ncc(-c3cnn(C)c3)c21
InChIInChI=1S/C28H28F3N7O3S/c1-15(2)38-26-21(19-12-34-37(4)14-19)13-33-27(32)24(26)25(35-38)18-7-10-22(36-42(39,40)28(30)31)23(11-18)41-16(3)17-5-8-20(29)9-6-17/h5-16,28,36H,1-4H3,(H2,32,33)/t16-/m0/s1
InChIKeyUJBPKZREPIJSJT-INIZCTEOSA-N
XLogP5.91
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-[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-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-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682952
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-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
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-[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
CID 168946577
CID 168946577
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-[1-(1-nitrosopiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfinamide
CID 168946507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1nc(-c2ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c3ccc(F)cc3)c2)c2c(N)ncc(-c3cnn(C)c3)c21.
What is the InChIKey of 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?
The InChIKey is UJBPKZREPIJSJT-INIZCTEOSA-N. The full InChI is InChI=1S/C28H28F3N7O3S/c1-15(2)38-26-21(19-12-34-37(4)14-19)13-33-27(32)24(26)25(35-38)18-7-10-22(36-42(39,40)28(30)31)23(11-18)41-16(3)17-5-8-20(29)9-6-17/h5-16,28,36H,1-4H3,(H2,32,33)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 599.64 g/mol, XLogP of 5.91, 9 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-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168946212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).