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

C30H29F3N8O4S — CID 175682999

IUPACN-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-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(-c4cnc(N5CCOCC5)nc4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C30H29F3N8O4S/c1-17(18-3-6-21(31)7-4-18)45-24-13-19(5-8-23(24)39-46(42,43)29(32)33)26-25-27(40(2)38-26)22(16-35-28(25)34)20-14-36-30(37-15-20)41-9-11-44-12-10-41/h3-8,13-17,29,39H,9-12H2,1-2H3,(H2,34,35)/t17-/m0/s1
InChIKeyTWAXWQYGUOHWAQ-KRWDZBQOSA-N
MW654.68 g/mol
LogP4.75
Rot. Bonds9

About N-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-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-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 175682999) has the molecular formula C30H29F3N8O4S and a molecular weight of 654.68 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-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-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID175682999
Molecular FormulaC30H29F3N8O4S
Molecular Weight654.68 g/mol
Exact Mass654.20
IUPAC NameN-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-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(-c4cnc(N5CCOCC5)nc4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C30H29F3N8O4S/c1-17(18-3-6-21(31)7-4-18)45-24-13-19(5-8-23(24)39-46(42,43)29(32)33)26-25-27(40(2)38-26)22(16-35-28(25)34)20-14-36-30(37-15-20)41-9-11-44-12-10-41/h3-8,13-17,29,39H,9-12H2,1-2H3,(H2,34,35)/t17-/m0/s1
InChIKeyTWAXWQYGUOHWAQ-KRWDZBQOSA-N
XLogP4.75
TPSA150.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-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-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 175682999) is N-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-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-(2-morpholin-4-ylpyrimidin-5-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-(2-morpholin-4-ylpyrimidin-5-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(-c4cnc(N5CCOCC5)nc4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is TWAXWQYGUOHWAQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H29F3N8O4S/c1-17(18-3-6-21(31)7-4-18)45-24-13-19(5-8-23(24)39-46(42,43)29(32)33)26-25-27(40(2)38-26)22(16-35-28(25)34)20-14-36-30(37-15-20)41-9-11-44-12-10-41/h3-8,13-17,29,39H,9-12H2,1-2H3,(H2,34,35)/t17-/m0/s1.
What are the key properties of N-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-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-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 654.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-methyl-7-(2-morpholin-4-ylpyrimidin-5-yl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 175682999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).