4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide

C37H46N8O6S2 — CID 158516171

IUPAC4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3c(cnn3C)c(-c3nc(-c4cc(C)nn4CCCOC4CCCCO4)sc3C=NS(=O)C(C)(C)C)n2)c(OC)c1
InChIInChI=1S/C37H46N8O6S2/c1-23-17-29(45(43-23)14-10-16-51-32-11-8-9-15-50-32)36-42-34(31(52-36)22-40-53(47)37(2,3)4)33-26-21-39-44(5)28(26)19-27(41-33)35(46)38-20-24-12-13-25(48-6)18-30(24)49-7/h12-13,17-19,21-22,32H,8-11,14-16,20H2,1-7H3,(H,38,46)
InChIKeyJSDZCGHHZQXGNX-UHFFFAOYSA-N
MW762.96 g/mol
LogP6.03
Rot. Bonds14

About 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide

4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 158516171) has the molecular formula C37H46N8O6S2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID158516171
Molecular FormulaC37H46N8O6S2
Molecular Weight762.96 g/mol
Exact Mass762.30
IUPAC Name4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc3c(cnn3C)c(-c3nc(-c4cc(C)nn4CCCOC4CCCCO4)sc3C=NS(=O)C(C)(C)C)n2)c(OC)c1
InChIInChI=1S/C37H46N8O6S2/c1-23-17-29(45(43-23)14-10-16-51-32-11-8-9-15-50-32)36-42-34(31(52-36)22-40-53(47)37(2,3)4)33-26-21-39-44(5)28(26)19-27(41-33)35(46)38-20-24-12-13-25(48-6)18-30(24)49-7/h12-13,17-19,21-22,32H,8-11,14-16,20H2,1-7H3,(H,38,46)
InChIKeyJSDZCGHHZQXGNX-UHFFFAOYSA-N
XLogP6.03
TPSA156.87 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide with MolForge

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Related Compounds

4-[5-(aminomethyl)-2-(2-ethyl-4,5-dimethylpyrazol-3-yl)-1,3-oxazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide
CID 158988550
N-[(2,4-dimethoxyphenyl)methyl]-4-[4-(2-ethyl-5-methylpyrazol-3-yl)-1-methylimidazol-2-yl]-1-methylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 165170483
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506
N-[(2,4-dimethoxyphenyl)methyl]-2,8-dimethyl-4,5-dihydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
CID 20971831
N,1-bis[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 55632444
2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine
CID 170305748
N-[(2,4-dimethoxyphenyl)methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxamide
CID 71896744
2-(2,4-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 46418634
N-cycloheptyl-1-[(2,4-dimethoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 46410868
ethyl 2-[3-(oxan-2-yloxy)propyl]pyrazole-3-carboxylate
CID 166889045
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024

Frequently Asked Questions

What is the IUPAC name of 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide (CID 158516171) is 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide is COc1ccc(CNC(=O)c2cc3c(cnn3C)c(-c3nc(-c4cc(C)nn4CCCOC4CCCCO4)sc3C=NS(=O)C(C)(C)C)n2)c(OC)c1.
What is the InChIKey of 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is JSDZCGHHZQXGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O6S2/c1-23-17-29(45(43-23)14-10-16-51-32-11-8-9-15-50-32)36-42-34(31(52-36)22-40-53(47)37(2,3)4)33-26-21-39-44(5)28(26)19-27(41-33)35(46)38-20-24-12-13-25(48-6)18-30(24)49-7/h12-13,17-19,21-22,32H,8-11,14-16,20H2,1-7H3,(H,38,46).
What are the key properties of 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide?
4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 762.96 g/mol, XLogP of 6.03, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(tert-butylsulfinyliminomethyl)-2-[5-methyl-2-[3-(oxan-2-yloxy)propyl]pyrazol-3-yl]-1,3-thiazol-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]-1-methylpyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 158516171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).