6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide

C32H31ClFN5O7S — CID 89258552

IUPAC6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide
SMILESCCCS(=O)(=O)N(Oc1ccc(OC)cc1)c1ccc(Cl)c(C(=O)Nc2cnc3c(c2)c(OC)nn3Cc2ccc(OC)cc2)c1F
InChIInChI=1S/C32H31ClFN5O7S/c1-5-16-47(41,42)39(46-24-12-10-23(44-3)11-13-24)27-15-14-26(33)28(29(27)34)31(40)36-21-17-25-30(35-18-21)38(37-32(25)45-4)19-20-6-8-22(43-2)9-7-20/h6-15,17-18H,5,16,19H2,1-4H3,(H,36,40)
InChIKeyCVPKBIKUAHQTRE-UHFFFAOYSA-N
MW684.15 g/mol
LogP6.09
Rot. Bonds13

About 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide

6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide (PubChem CID 89258552) has the molecular formula C32H31ClFN5O7S and a molecular weight of 684.15 g/mol. Its IUPAC name is 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide.

Molecular Properties

Compound Name6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide
PubChem CID89258552
Molecular FormulaC32H31ClFN5O7S
Molecular Weight684.15 g/mol
Exact Mass683.16
IUPAC Name6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide
SMILESCCCS(=O)(=O)N(Oc1ccc(OC)cc1)c1ccc(Cl)c(C(=O)Nc2cnc3c(c2)c(OC)nn3Cc2ccc(OC)cc2)c1F
InChIInChI=1S/C32H31ClFN5O7S/c1-5-16-47(41,42)39(46-24-12-10-23(44-3)11-13-24)27-15-14-26(33)28(29(27)34)31(40)36-21-17-25-30(35-18-21)38(37-32(25)45-4)19-20-6-8-22(43-2)9-7-20/h6-15,17-18H,5,16,19H2,1-4H3,(H,36,40)
InChIKeyCVPKBIKUAHQTRE-UHFFFAOYSA-N
XLogP6.09
TPSA134.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]sulfanyl-2,4-difluorophenyl]propane-1-sulfonamide
CID 139386448
6-chloro-2-fluoro-3-[(3-fluorophenyl)methoxy]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 51002454
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
(3S,4R)-3-methoxy-1-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-N-methylpiperidin-4-amine
CID 171424160
N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2,4-difluorobenzenesulfonamide
CID 141451959
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
3-(difluoromethoxy)-1-[(4-methoxyphenyl)methyl]-5-(4-nitrophenoxy)pyrazolo[5,4-b]pyridine
CID 165167066
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
1-[(4-chlorophenyl)methyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 41247979
5-chloro-1-[(4-fluorophenyl)methyl]-N-(6-methoxy-3-pyridinyl)-3-methylpyrazole-4-carboxamide
CID 26018248
N-[2-chloro-6-fluoro-3-[(4-methoxyphenyl)methyl-propylsulfonylamino]phenyl]-2-cyano-3-fluoropyridine-4-carboxamide
CID 71207916
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide?
The IUPAC name of 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide (CID 89258552) is 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide.
What is the SMILES notation for 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide?
The canonical SMILES for 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide is CCCS(=O)(=O)N(Oc1ccc(OC)cc1)c1ccc(Cl)c(C(=O)Nc2cnc3c(c2)c(OC)nn3Cc2ccc(OC)cc2)c1F.
What is the InChIKey of 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide?
The InChIKey is CVPKBIKUAHQTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O7S/c1-5-16-47(41,42)39(46-24-12-10-23(44-3)11-13-24)27-15-14-26(33)28(29(27)34)31(40)36-21-17-25-30(35-18-21)38(37-32(25)45-4)19-20-6-8-22(43-2)9-7-20/h6-15,17-18H,5,16,19H2,1-4H3,(H,36,40).
What are the key properties of 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide?
6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide has a molecular weight of 684.15 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-N-[3-methoxy-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-5-yl]-3-[(4-methoxyphenoxy)-propylsulfonylamino]benzamide is sourced from PubChem (CID 89258552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).