6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C29H39N7O2S — CID 142372589

About 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 142372589) has the molecular formula C29H39N7O2S and a molecular weight of 549.75 g/mol. Its IUPAC name is 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 142372589
• Molecular Formula: C29H39N7O2S
• Molecular Weight: 549.75 g/mol
• Exact Mass: 549.29
• IUPAC Name: 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: Cc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OCC3C4CCC3CC4)n2)nc1N1CC(C)CC1(C)C
• InChI: InChI=1S/C29H39N7O2S/c1-18-14-29(3,4)35(15-18)27-22(28(37)33-39-24-16-34(5)31-19(24)2)10-11-25(30-27)36-13-12-26(32-36)38-17-23-20-6-7-21(23)9-8-20/h10-13,16,18,20-21,23H,6-9,14-15,17H2,1-5H3,(H,33,37)
• InChIKey: PWQFAMDAABGCDU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 142372589) is 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is Cc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(OCC3C4CCC3CC4)n2)nc1N1CC(C)CC1(C)C.

What is the InChIKey of 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is PWQFAMDAABGCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2S/c1-18-14-29(3,4)35(15-18)27-22(28(37)33-39-24-16-34(5)31-19(24)2)10-11-25(30-27)36-13-12-26(32-36)38-17-23-20-6-7-21(23)9-8-20/h10-13,16,18,20-21,23H,6-9,14-15,17H2,1-5H3,(H,33,37).

What are the key properties of 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 549.75 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(7-bicyclo[2.2.1]heptanylmethoxy)pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 142372589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).