1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea

C35H40N8O3S — CID 72949359

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea (PubChem CID 72949359) has the molecular formula C35H40N8O3S and a molecular weight of 652.83 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea
• PubChem CID: 72949359
• Molecular Formula: C35H40N8O3S
• Molecular Weight: 652.83 g/mol
• Exact Mass: 652.29
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea
• SMILES: COCC(=O)N1CCC(c2nnc3ccc(Sc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)cc4)cn23)CC1
• InChI: InChI=1S/C35H40N8O3S/c1-23-6-10-26(11-7-23)43-31(20-29(40-43)35(2,3)4)37-34(45)36-25-8-12-27(13-9-25)47-28-14-15-30-38-39-33(42(30)21-28)24-16-18-41(19-17-24)32(44)22-46-5/h6-15,20-21,24H,16-19,22H2,1-5H3,(H2,36,37,45)
• InChIKey: AKKQTSIOEQGKGP-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.83
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea (CID 72949359) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea is COCC(=O)N1CCC(c2nnc3ccc(Sc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)cc4)cn23)CC1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea?

The InChIKey is AKKQTSIOEQGKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O3S/c1-23-6-10-26(11-7-23)43-31(20-29(40-43)35(2,3)4)37-34(45)36-25-8-12-27(13-9-25)47-28-14-15-30-38-39-33(42(30)21-28)24-16-18-41(19-17-24)32(44)22-46-5/h6-15,20-21,24H,16-19,22H2,1-5H3,(H2,36,37,45).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea has a molecular weight of 652.83 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[3-[1-(2-methoxyacetyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]urea is sourced from PubChem (CID 72949359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).