N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

C30H32F6N6O3S — CID 169294811

IUPACN-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[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(NCCOC(F)(F)F)CC3)c21
InChIInChI=1S/C30H32F6N6O3S/c1-16(2)42-28-20(17-7-9-18(10-8-17)38-11-12-45-30(34,35)36)15-39-29(37)26(28)27(40-42)19-13-23(33)24(14-22(19)32)41-46(43,44)25-6-4-3-5-21(25)31/h3-6,13-18,38,41H,7-12H2,1-2H3,(H2,37,39)
InChIKeyJELUISVUOWEISF-UHFFFAOYSA-N
MW670.68 g/mol
LogP6.63
Rot. Bonds10

About N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide

N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 169294811) has the molecular formula C30H32F6N6O3S and a molecular weight of 670.68 g/mol. Its IUPAC name is N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID169294811
Molecular FormulaC30H32F6N6O3S
Molecular Weight670.68 g/mol
Exact Mass670.22
IUPAC NameN-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[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(NCCOC(F)(F)F)CC3)c21
InChIInChI=1S/C30H32F6N6O3S/c1-16(2)42-28-20(17-7-9-18(10-8-17)38-11-12-45-30(34,35)36)15-39-29(37)26(28)27(40-42)19-13-23(33)24(14-22(19)32)41-46(43,44)25-6-4-3-5-21(25)31/h3-6,13-18,38,41H,7-12H2,1-2H3,(H2,37,39)
InChIKeyJELUISVUOWEISF-UHFFFAOYSA-N
XLogP6.63
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (CID 169294811) is N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[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(NCCOC(F)(F)F)CC3)c21.
What is the InChIKey of N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is JELUISVUOWEISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F6N6O3S/c1-16(2)42-28-20(17-7-9-18(10-8-17)38-11-12-45-30(34,35)36)15-39-29(37)26(28)27(40-42)19-13-23(33)24(14-22(19)32)41-46(43,44)25-6-4-3-5-21(25)31/h3-6,13-18,38,41H,7-12H2,1-2H3,(H2,37,39).
What are the key properties of N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 670.68 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-propan-2-yl-7-[4-[2-(trifluoromethoxy)ethylamino]cyclohexyl]pyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 169294811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).