N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C26H26ClFN6O2S — CID 164769266

IUPACN-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCCn1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CCC(N)CC3)c21
InChIInChI=1S/C26H26ClFN6O2S/c1-2-34-25-18(15-7-10-17(29)11-8-15)14-31-26(30)23(25)24(32-34)16-9-12-21(20(28)13-16)33-37(35,36)22-6-4-3-5-19(22)27/h3-7,9,12-14,17,33H,2,8,10-11,29H2,1H3,(H2,30,31)
InChIKeyJQFBLYRLGTWZHE-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.19
Rot. Bonds6

About N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 164769266) has the molecular formula C26H26ClFN6O2S and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID164769266
Molecular FormulaC26H26ClFN6O2S
Molecular Weight541.05 g/mol
Exact Mass540.15
IUPAC NameN-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESCCn1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CCC(N)CC3)c21
InChIInChI=1S/C26H26ClFN6O2S/c1-2-34-25-18(15-7-10-17(29)11-8-15)14-31-26(30)23(25)24(32-34)16-9-12-21(20(28)13-16)33-37(35,36)22-6-4-3-5-19(22)27/h3-7,9,12-14,17,33H,2,8,10-11,29H2,1H3,(H2,30,31)
InChIKeyJQFBLYRLGTWZHE-UHFFFAOYSA-N
XLogP5.19
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-amino-7-[(4R)-4-[[(2R)-2-fluoropropyl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391259
N-[4-[4-amino-7-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391302
N-[4-[4-amino-7-[(4R)-4-(2-methoxyethylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391241
N-[4-[4-amino-7-[(4S)-4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391293
N-[4-[4-amino-1-ethyl-7-[(4R)-4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 175200278
N-[4-[4-amino-7-[4-(1-methoxypropan-2-ylamino)phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 167068330
tert-butyl N-[4-[4-amino-3-[3-fluoro-4-[(2-fluorophenyl)sulfonylamino]phenyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-7-yl]cyclohex-3-en-1-yl]carbamate
CID 164769307
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 59981322
7-(4-aminocyclohexen-1-yl)-3-bromo-1-ethylpyrazolo[4,5-c]pyridin-4-amine
CID 164769313
N-[4-[4-amino-7-(4-aminocyclohexyl)-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-fluorobenzenesulfonamide
CID 164769241
N-[4-[4-amino-1-cyclopropyl-7-[4-(oxetan-3-ylamino)cyclohexen-1-yl]pyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-1-(2-fluorophenyl)methanesulfonamide
CID 158141993
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-chloro-2-methylbenzenesulfonamide
CID 59981393

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 164769266) is N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is CCn1nc(-c2ccc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)c2c(N)ncc(C3=CCC(N)CC3)c21.
What is the InChIKey of N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is JQFBLYRLGTWZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2S/c1-2-34-25-18(15-7-10-17(29)11-8-15)14-31-26(30)23(25)24(32-34)16-9-12-21(20(28)13-16)33-37(35,36)22-6-4-3-5-19(22)27/h3-7,9,12-14,17,33H,2,8,10-11,29H2,1H3,(H2,30,31).
What are the key properties of N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 541.05 g/mol, XLogP of 5.19, 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-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 164769266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).