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

C33H37F3N8O3S — CID 168945209

IUPACN-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C)C(C)(C)C5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C33H37F3N8O3S/c1-19(20-6-9-23(34)10-7-20)47-27-14-21(8-11-26(27)41-48(45,46)32(35)36)29-28-30(43(5)40-29)25(17-38-31(28)37)22-16-39-44(18-22)24-12-13-42(4)33(2,3)15-24/h6-11,14,16-19,24,32,41H,12-13,15H2,1-5H3,(H2,37,38)/t19-,24?/m0/s1
InChIKeyBJLJPNQYFRZIGH-XGLRFROISA-N
MW682.77 g/mol
LogP6.37
Rot. Bonds9

About N-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-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-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945209) has the molecular formula C33H37F3N8O3S and a molecular weight of 682.77 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-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-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID168945209
Molecular FormulaC33H37F3N8O3S
Molecular Weight682.77 g/mol
Exact Mass682.27
IUPAC NameN-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C)C(C)(C)C5)c4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C33H37F3N8O3S/c1-19(20-6-9-23(34)10-7-20)47-27-14-21(8-11-26(27)41-48(45,46)32(35)36)29-28-30(43(5)40-29)25(17-38-31(28)37)22-16-39-44(18-22)24-12-13-42(4)33(2,3)15-24/h6-11,14,16-19,24,32,41H,12-13,15H2,1-5H3,(H2,37,38)/t19-,24?/m0/s1
InChIKeyBJLJPNQYFRZIGH-XGLRFROISA-N
XLogP6.37
TPSA133.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[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 498
CID 138715200
US11247990, Example 399
CID 138715515
US11247990, Example 304
CID 138715527
US11247990, Example 397
CID 138715575
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-methyl-5-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296278
[2-fluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296303
[2-fluoro-4-[5-(3-fluoro-5-prop-1-en-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296307
[4-[5-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-methoxyphenyl]urea
CID 139296341
[2,5-difluoro-4-[2-[2-methyl-6-(2-methylpropoxy)phenyl]-5-(3-propan-2-yl-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296532
[2,5-difluoro-4-[5-(3-fluoro-5-propan-2-yl-2-pyridinyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296731
2-fluoro-4-[5-[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]aniline
CID 139296750
N-(4-(4-amino-1-isopropyl-7-((1r,4r)-4-morpholinocyclohexyl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2,5-difluorophenyl)-2-fluoro-5-(methoxy-d3)benzenesulfonamide
CID 169489766

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-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-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945209) is N-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-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-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-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-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is C[C@H](Oc1cc(-c2nn(C)c3c(-c4cnn(C5CCN(C)C(C)(C)C5)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-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is BJLJPNQYFRZIGH-XGLRFROISA-N. The full InChI is InChI=1S/C33H37F3N8O3S/c1-19(20-6-9-23(34)10-7-20)47-27-14-21(8-11-26(27)41-48(45,46)32(35)36)29-28-30(43(5)40-29)25(17-38-31(28)37)22-16-39-44(18-22)24-12-13-42(4)33(2,3)15-24/h6-11,14,16-19,24,32,41H,12-13,15H2,1-5H3,(H2,37,38)/t19-,24?/m0/s1.
What are the key properties of N-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-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-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 682.77 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-methyl-7-[1-(1,2,2-trimethylpiperidin-4-yl)pyrazol-4-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).