N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

C23H32F3N5O4S2 — CID 161378525

About N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane

N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (PubChem CID 161378525) has the molecular formula C23H32F3N5O4S2 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
• PubChem CID: 161378525
• Molecular Formula: C23H32F3N5O4S2
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.18
• IUPAC Name: N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane
• SMILES: C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(C)(=O)=O)C(C)(C)C1.S
• InChI: InChI=1S/C23H30F3N5O4S.H2S/c1-15-13-21(2,3)30(14-15)19-16(20(32)29-36(4,33)34)5-6-17(27-19)31-11-7-18(28-31)35-12-10-22(8-9-22)23(24,25)26;/h5-7,11,15H,8-10,12-14H2,1-4H3,(H,29,32);1H2/t15-;/m0./s1
• InChIKey: VRKAHDAVVVXOBU-RSAXXLAASA-N
• XLogP: 3.81
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The IUPAC name of N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane (CID 161378525) is N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane.

What is the SMILES notation for N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The canonical SMILES for N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(C)(=O)=O)C(C)(C)C1.S.

What is the InChIKey of N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

The InChIKey is VRKAHDAVVVXOBU-RSAXXLAASA-N. The full InChI is InChI=1S/C23H30F3N5O4S.H2S/c1-15-13-21(2,3)30(14-15)19-16(20(32)29-36(4,33)34)5-6-17(27-19)31-11-7-18(28-31)35-12-10-22(8-9-22)23(24,25)26;/h5-7,11,15H,8-10,12-14H2,1-4H3,(H,29,32);1H2/t15-;/m0./s1.

What are the key properties of N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane?

N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane has a molecular weight of 563.67 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methylsulfonyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide;sulfane is sourced from PubChem (CID 161378525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).