N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

C30H34F4N6O2S — CID 169294852

IUPACN-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3F)cc2F)c2c(N)ncc(C3CCC(NC[C@@H](C)F)CC3)c21
InChIInChI=1S/C30H34F4N6O2S/c1-16(2)40-29-21(18-8-10-19(11-9-18)36-14-17(3)31)15-37-30(35)27(29)28(38-40)20-12-24(34)25(13-23(20)33)39-43(41,42)26-7-5-4-6-22(26)32/h4-7,12-13,15-19,36,39H,8-11,14H2,1-3H3,(H2,35,37)/t17-,18?,19?/m1/s1
InChIKeyOJJCXXSUNUBOBH-LMDPOFIKSA-N
MW618.70 g/mol
LogP6.45
Rot. Bonds9

About N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 169294852) has the molecular formula C30H34F4N6O2S and a molecular weight of 618.70 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID169294852
Molecular FormulaC30H34F4N6O2S
Molecular Weight618.70 g/mol
Exact Mass618.24
IUPAC NameN-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3F)cc2F)c2c(N)ncc(C3CCC(NC[C@@H](C)F)CC3)c21
InChIInChI=1S/C30H34F4N6O2S/c1-16(2)40-29-21(18-8-10-19(11-9-18)36-14-17(3)31)15-37-30(35)27(29)28(38-40)20-12-24(34)25(13-23(20)33)39-43(41,42)26-7-5-4-6-22(26)32/h4-7,12-13,15-19,36,39H,8-11,14H2,1-3H3,(H2,35,37)/t17-,18?,19?/m1/s1
InChIKeyOJJCXXSUNUBOBH-LMDPOFIKSA-N
XLogP6.45
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (CID 169294852) is N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is CC(C)n1nc(-c2cc(F)c(NS(=O)(=O)c3ccccc3F)cc2F)c2c(N)ncc(C3CCC(NC[C@@H](C)F)CC3)c21.
What is the InChIKey of N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is OJJCXXSUNUBOBH-LMDPOFIKSA-N. The full InChI is InChI=1S/C30H34F4N6O2S/c1-16(2)40-29-21(18-8-10-19(11-9-18)36-14-17(3)31)15-37-30(35)27(29)28(38-40)20-12-24(34)25(13-23(20)33)39-43(41,42)26-7-5-4-6-22(26)32/h4-7,12-13,15-19,36,39H,8-11,14H2,1-3H3,(H2,35,37)/t17-,18?,19?/m1/s1.
What are the key properties of N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 618.70 g/mol, XLogP of 6.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-[[(2R)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 169294852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).