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

C32H33F3N8O4S — CID 168945344

IUPACN-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cn2)CC1
InChIInChI=1S/C32H33F3N8O4S/c1-18(20-4-7-23(33)8-5-20)47-27-14-21(6-9-26(27)40-48(45,46)32(34)35)29-28-30(41(3)39-29)25(16-37-31(28)36)22-15-38-43(17-22)24-10-12-42(13-11-24)19(2)44/h4-9,14-18,24,32,40H,10-13H2,1-3H3,(H2,36,37)/t18-/m0/s1
InChIKeyDZFBDKNWASXHHT-SFHVURJKSA-N
MW682.73 g/mol
LogP5.51
Rot. Bonds9

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

N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 168945344) has the molecular formula C32H33F3N8O4S and a molecular weight of 682.73 g/mol. Its IUPAC name is N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID168945344
Molecular FormulaC32H33F3N8O4S
Molecular Weight682.73 g/mol
Exact Mass682.23
IUPAC NameN-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cn2)CC1
InChIInChI=1S/C32H33F3N8O4S/c1-18(20-4-7-23(33)8-5-20)47-27-14-21(6-9-26(27)40-48(45,46)32(34)35)29-28-30(41(3)39-29)25(16-37-31(28)36)22-15-38-43(17-22)24-10-12-42(13-11-24)19(2)44/h4-9,14-18,24,32,40H,10-13H2,1-3H3,(H2,36,37)/t18-/m0/s1
InChIKeyDZFBDKNWASXHHT-SFHVURJKSA-N
XLogP5.51
TPSA150.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The IUPAC name of N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 168945344) is N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-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-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is CC(=O)N1CCC(n2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cn2)CC1.
What is the InChIKey of N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is DZFBDKNWASXHHT-SFHVURJKSA-N. The full InChI is InChI=1S/C32H33F3N8O4S/c1-18(20-4-7-23(33)8-5-20)47-27-14-21(6-9-26(27)40-48(45,46)32(34)35)29-28-30(41(3)39-29)25(16-37-31(28)36)22-15-38-43(17-22)24-10-12-42(13-11-24)19(2)44/h4-9,14-18,24,32,40H,10-13H2,1-3H3,(H2,36,37)/t18-/m0/s1.
What are the key properties of N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 682.73 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-4-amino-1-methylpyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 168945344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).