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

C32H39F3N6O3S — CID 169294839

IUPACN-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCOC(C)(C)CNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1
InChIInChI=1S/C32H39F3N6O3S/c1-18(2)41-30-22(19-10-12-20(13-11-19)38-17-32(3,4)44-5)16-37-31(36)28(30)29(39-41)21-14-25(35)26(15-24(21)34)40-45(42,43)27-9-7-6-8-23(27)33/h6-9,14-16,18-20,38,40H,10-13,17H2,1-5H3,(H2,36,37)
InChIKeySWCMGUULRCILSS-UHFFFAOYSA-N
MW644.76 g/mol
LogP6.52
Rot. Bonds10

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

N-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (PubChem CID 169294839) has the molecular formula C32H39F3N6O3S and a molecular weight of 644.76 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)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-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
PubChem CID169294839
Molecular FormulaC32H39F3N6O3S
Molecular Weight644.76 g/mol
Exact Mass644.28
IUPAC NameN-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide
SMILESCOC(C)(C)CNC1CCC(c2cnc(N)c3c(-c4cc(F)c(NS(=O)(=O)c5ccccc5F)cc4F)nn(C(C)C)c23)CC1
InChIInChI=1S/C32H39F3N6O3S/c1-18(2)41-30-22(19-10-12-20(13-11-19)38-17-32(3,4)44-5)16-37-31(36)28(30)29(39-41)21-14-25(35)26(15-24(21)34)40-45(42,43)27-9-7-6-8-23(27)33/h6-9,14-16,18-20,38,40H,10-13,17H2,1-5H3,(H2,36,37)
InChIKeySWCMGUULRCILSS-UHFFFAOYSA-N
XLogP6.52
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.76
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)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-methoxy-2-methylpropyl)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-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide (CID 169294839) is N-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)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-methoxy-2-methylpropyl)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-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is COC(C)(C)CNC1CCC(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-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
The InChIKey is SWCMGUULRCILSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N6O3S/c1-18(2)41-30-22(19-10-12-20(13-11-19)38-17-32(3,4)44-5)16-37-31(36)28(30)29(39-41)21-14-25(35)26(15-24(21)34)40-45(42,43)27-9-7-6-8-23(27)33/h6-9,14-16,18-20,38,40H,10-13,17H2,1-5H3,(H2,36,37).
What are the key properties of N-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide?
N-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide has a molecular weight of 644.76 g/mol, XLogP of 6.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-[(2-methoxy-2-methylpropyl)amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 169294839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).