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

C33H41F3N6O3S — CID 164965260

IUPACN-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCCCN(CCOC)C1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1
InChIInChI=1S/C33H41F3N6O3S/c1-5-14-41(15-16-45-4)22-12-10-21(11-13-22)24-19-38-33(37)30-31(39-42(20(2)3)32(24)30)23-17-27(36)28(18-26(23)35)40-46(43,44)29-9-7-6-8-25(29)34/h6-9,17-22,40H,5,10-16H2,1-4H3,(H2,37,38)
InChIKeyCKAIDCFVZYXZFB-UHFFFAOYSA-N
MW658.79 g/mol
LogP6.86
Rot. Bonds12

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

N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 164965260) has the molecular formula C33H41F3N6O3S and a molecular weight of 658.79 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID164965260
Molecular FormulaC33H41F3N6O3S
Molecular Weight658.79 g/mol
Exact Mass658.29
IUPAC NameN-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCCCN(CCOC)C1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1
InChIInChI=1S/C33H41F3N6O3S/c1-5-14-41(15-16-45-4)22-12-10-21(11-13-22)24-19-38-33(37)30-31(39-42(20(2)3)32(24)30)23-17-27(36)28(18-26(23)35)40-46(43,44)29-9-7-6-8-25(29)34/h6-9,17-22,40H,5,10-16H2,1-4H3,(H2,37,38)
InChIKeyCKAIDCFVZYXZFB-UHFFFAOYSA-N
XLogP6.86
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-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-[2-methoxyethyl(propyl)amino]cyclohexyl]-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-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (CID 164965260) is N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-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-[2-methoxyethyl(propyl)amino]cyclohexyl]-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-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is CCCN(CCOC)C1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1.
What is the InChIKey of N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is CKAIDCFVZYXZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N6O3S/c1-5-14-41(15-16-45-4)22-12-10-21(11-13-22)24-19-38-33(37)30-31(39-42(20(2)3)32(24)30)23-17-27(36)28(18-26(23)35)40-46(43,44)29-9-7-6-8-25(29)34/h6-9,17-22,40H,5,10-16H2,1-4H3,(H2,37,38).
What are the key properties of N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[4-[4-amino-7-[4-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 658.79 g/mol, XLogP of 6.86, 12 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-[2-methoxyethyl(propyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164965260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).