N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

C31H30F3N7O4S — CID 175683001

IUPACN-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4ccc(N5CCOCC5)nc4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C31H30F3N7O4S/c1-18(19-3-7-22(32)8-4-19)45-25-15-20(5-9-24(25)39-46(42,43)31(33)34)28-27-29(40(2)38-28)23(17-37-30(27)35)21-6-10-26(36-16-21)41-11-13-44-14-12-41/h3-10,15-18,31,39H,11-14H2,1-2H3,(H2,35,37)/t18-/m0/s1
InChIKeyTVMKJPZBAFGOIE-SFHVURJKSA-N
MW653.69 g/mol
LogP5.36
Rot. Bonds9

About N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide

N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (PubChem CID 175683001) has the molecular formula C31H30F3N7O4S and a molecular weight of 653.69 g/mol. Its IUPAC name is N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)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-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
PubChem CID175683001
Molecular FormulaC31H30F3N7O4S
Molecular Weight653.69 g/mol
Exact Mass653.20
IUPAC NameN-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
SMILESC[C@H](Oc1cc(-c2nn(C)c3c(-c4ccc(N5CCOCC5)nc4)cnc(N)c23)ccc1NS(=O)(=O)C(F)F)c1ccc(F)cc1
InChIInChI=1S/C31H30F3N7O4S/c1-18(19-3-7-22(32)8-4-19)45-25-15-20(5-9-24(25)39-46(42,43)31(33)34)28-27-29(40(2)38-28)23(17-37-30(27)35)21-6-10-26(36-16-21)41-11-13-44-14-12-41/h3-10,15-18,31,39H,11-14H2,1-2H3,(H2,35,37)/t18-/m0/s1
InChIKeyTVMKJPZBAFGOIE-SFHVURJKSA-N
XLogP5.36
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.69
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)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-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide (CID 175683001) is N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)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-(6-morpholin-4-yl-3-pyridinyl)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-(6-morpholin-4-yl-3-pyridinyl)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(-c4ccc(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-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
The InChIKey is TVMKJPZBAFGOIE-SFHVURJKSA-N. The full InChI is InChI=1S/C31H30F3N7O4S/c1-18(19-3-7-22(32)8-4-19)45-25-15-20(5-9-24(25)39-46(42,43)31(33)34)28-27-29(40(2)38-28)23(17-37-30(27)35)21-6-10-26(36-16-21)41-11-13-44-14-12-41/h3-10,15-18,31,39H,11-14H2,1-2H3,(H2,35,37)/t18-/m0/s1.
What are the key properties of N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide?
N-[4-[4-amino-1-methyl-7-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide has a molecular weight of 653.69 g/mol, XLogP of 5.36, 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-(6-morpholin-4-yl-3-pyridinyl)pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 175683001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).