N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide

C29H32Cl2FN7O2S — CID 59918185

IUPACN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)nccc43)CC2)CC1
InChIInChI=1S/C29H32Cl2FN7O2S/c1-37-13-15-38(16-14-37)19-6-8-20(9-7-19)39-25-11-12-34-29(33)26(25)27(35-39)18-5-10-24(23(32)17-18)36-42(40,41)28-21(30)3-2-4-22(28)31/h2-5,10-12,17,19-20,36H,6-9,13-16H2,1H3,(H2,33,34)
InChIKeyLBBUQORNBQGURN-UHFFFAOYSA-N
MW632.59 g/mol
LogP5.66
Rot. Bonds6

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide (PubChem CID 59918185) has the molecular formula C29H32Cl2FN7O2S and a molecular weight of 632.59 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
PubChem CID59918185
Molecular FormulaC29H32Cl2FN7O2S
Molecular Weight632.59 g/mol
Exact Mass631.17
IUPAC NameN-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide
SMILESCN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)nccc43)CC2)CC1
InChIInChI=1S/C29H32Cl2FN7O2S/c1-37-13-15-38(16-14-37)19-6-8-20(9-7-19)39-25-11-12-34-29(33)26(25)27(35-39)18-5-10-24(23(32)17-18)36-42(40,41)28-21(30)3-2-4-22(28)31/h2-5,10-12,17,19-20,36H,6-9,13-16H2,1H3,(H2,33,34)
InChIKeyLBBUQORNBQGURN-UHFFFAOYSA-N
XLogP5.66
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide (CID 59918185) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide is CN1CCN(C2CCC(n3nc(-c4ccc(NS(=O)(=O)c5c(Cl)cccc5Cl)c(F)c4)c4c(N)nccc43)CC2)CC1.
What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
The InChIKey is LBBUQORNBQGURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN7O2S/c1-37-13-15-38(16-14-37)19-6-8-20(9-7-19)39-25-11-12-34-29(33)26(25)27(35-39)18-5-10-24(23(32)17-18)36-42(40,41)28-21(30)3-2-4-22(28)31/h2-5,10-12,17,19-20,36H,6-9,13-16H2,1H3,(H2,33,34).
What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide?
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide has a molecular weight of 632.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]-2,6-dichlorobenzenesulfonamide is sourced from PubChem (CID 59918185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).