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

C31H35F3N6O3S — CID 164769227

IUPACN-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-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(N4CCOCC4)CC3)c21
InChIInChI=1S/C31H35F3N6O3S/c1-18(2)40-30-22(19-7-9-20(10-8-19)39-11-13-43-14-12-39)17-36-31(35)28(30)29(37-40)21-15-25(34)26(16-24(21)33)38-44(41,42)27-6-4-3-5-23(27)32/h3-6,15-20,38H,7-14H2,1-2H3,(H2,35,36)
InChIKeyCSKVVUAUTSMHMJ-UHFFFAOYSA-N
MW628.72 g/mol
LogP5.84
Rot. Bonds7

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

N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 164769227) has the molecular formula C31H35F3N6O3S and a molecular weight of 628.72 g/mol. Its IUPAC name is N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID164769227
Molecular FormulaC31H35F3N6O3S
Molecular Weight628.72 g/mol
Exact Mass628.24
IUPAC NameN-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-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(N4CCOCC4)CC3)c21
InChIInChI=1S/C31H35F3N6O3S/c1-18(2)40-30-22(19-7-9-20(10-8-19)39-11-13-43-14-12-39)17-36-31(35)28(30)29(37-40)21-15-25(34)26(16-24(21)33)38-44(41,42)27-6-4-3-5-23(27)32/h3-6,15-20,38H,7-14H2,1-2H3,(H2,35,36)
InChIKeyCSKVVUAUTSMHMJ-UHFFFAOYSA-N
XLogP5.84
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-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-morpholin-4-ylcyclohexyl)-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-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (CID 164769227) is N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-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-morpholin-4-ylcyclohexyl)-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-morpholin-4-ylcyclohexyl)-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(N4CCOCC4)CC3)c21.
What is the InChIKey of N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is CSKVVUAUTSMHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3S/c1-18(2)40-30-22(19-7-9-20(10-8-19)39-11-13-43-14-12-39)17-36-31(35)28(30)29(37-40)21-15-25(34)26(16-24(21)33)38-44(41,42)27-6-4-3-5-23(27)32/h3-6,15-20,38H,7-14H2,1-2H3,(H2,35,36).
What are the key properties of N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 628.72 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-(4-morpholin-4-ylcyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164769227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).