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

C27H30F2N6O2S — CID 164769241

IUPACN-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)c2c(N)ncc(C3CCC(N)CC3)c21
InChIInChI=1S/C27H30F2N6O2S/c1-15(2)35-26-19(16-7-10-18(30)11-8-16)14-32-27(31)24(26)25(33-35)17-9-12-22(21(29)13-17)34-38(36,37)23-6-4-3-5-20(23)28/h3-6,9,12-16,18,34H,7-8,10-11,30H2,1-2H3,(H2,31,32)
InChIKeyYJOWXFLZKZXXFY-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.33
Rot. Bonds6

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

N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 164769241) has the molecular formula C27H30F2N6O2S and a molecular weight of 540.64 g/mol. Its IUPAC name is N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID164769241
Molecular FormulaC27H30F2N6O2S
Molecular Weight540.64 g/mol
Exact Mass540.21
IUPAC NameN-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
SMILESCC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)c2c(N)ncc(C3CCC(N)CC3)c21
InChIInChI=1S/C27H30F2N6O2S/c1-15(2)35-26-19(16-7-10-18(30)11-8-16)14-32-27(31)24(26)25(33-35)17-9-12-22(21(29)13-17)34-38(36,37)23-6-4-3-5-20(23)28/h3-6,9,12-16,18,34H,7-8,10-11,30H2,1-2H3,(H2,31,32)
InChIKeyYJOWXFLZKZXXFY-UHFFFAOYSA-N
XLogP5.33
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide (CID 164769241) is N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide is CC(C)n1nc(-c2ccc(NS(=O)(=O)c3ccccc3F)c(F)c2)c2c(N)ncc(C3CCC(N)CC3)c21.
What is the InChIKey of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is YJOWXFLZKZXXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2S/c1-15(2)35-26-19(16-7-10-18(30)11-8-16)14-32-27(31)24(26)25(33-35)17-9-12-22(21(29)13-17)34-38(36,37)23-6-4-3-5-20(23)28/h3-6,9,12-16,18,34H,7-8,10-11,30H2,1-2H3,(H2,31,32).
What are the key properties of N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide?
N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 540.64 g/mol, XLogP of 5.33, 6 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-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164769241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).