6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H37N7O2S — CID 170396030

About 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 170396030) has the molecular formula C28H37N7O2S and a molecular weight of 535.72 g/mol. Its IUPAC name is 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 170396030
• Molecular Formula: C28H37N7O2S
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.27
• IUPAC Name: 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(O[C@H]3C[C@H]4CC[C@@H]3C4)n2)nc1N1C[C@@H](C)CC1(C)C
• InChI: InChI=1S/C28H37N7O2S/c1-17-14-28(3,4)34(15-17)26-21(27(36)32-38-23-16-33(5)30-18(23)2)8-9-24(29-26)35-11-10-25(31-35)37-22-13-19-6-7-20(22)12-19/h8-11,16-17,19-20,22H,6-7,12-15H2,1-5H3,(H,32,36)/t17-,19-,20+,22-/m0/s1
• InChIKey: ZFQGPVFUDGODTJ-KMQSCTNJSA-N
• XLogP: 4.94
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	4.94
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-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 170396030) is 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1SNC(=O)c1ccc(-n2ccc(O[C@H]3C[C@H]4CC[C@@H]3C4)n2)nc1N1C[C@@H](C)CC1(C)C.

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

The InChIKey is ZFQGPVFUDGODTJ-KMQSCTNJSA-N. The full InChI is InChI=1S/C28H37N7O2S/c1-17-14-28(3,4)34(15-17)26-21(27(36)32-38-23-16-33(5)30-18(23)2)8-9-24(29-26)35-11-10-25(31-35)37-22-13-19-6-7-20(22)12-19/h8-11,16-17,19-20,22H,6-7,12-15H2,1-5H3,(H,32,36)/t17-,19-,20+,22-/m0/s1.

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

6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 535.72 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)sulfanyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170396030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).