6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C26H36F3N7O4S — CID 172580092

About 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 172580092) has the molecular formula C26H36F3N7O4S and a molecular weight of 599.68 g/mol. Its IUPAC name is 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 172580092
• Molecular Formula: C26H36F3N7O4S
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.25
• IUPAC Name: 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(/N=C/C=C(\N)OCC(C)(C)C(F)(F)F)nc1N1C[C@@H](C)CC1(C)C
• InChI: InChI=1S/C26H36F3N7O4S/c1-16-12-25(5,6)36(13-16)22-18(23(37)34-41(38,39)19-14-35(7)33-17(19)2)8-9-21(32-22)31-11-10-20(30)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15,30H2,1-7H3,(H,34,37)/b20-10+,31-11+/t16-/m0/s1
• InChIKey: HPFKVBSZBFEZBO-AINDBILMSA-N
• XLogP: 3.97
• TPSA: 144.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 172580092) is 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(/N=C/C=C(\N)OCC(C)(C)C(F)(F)F)nc1N1C[C@@H](C)CC1(C)C.

What is the InChIKey of 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is HPFKVBSZBFEZBO-AINDBILMSA-N. The full InChI is InChI=1S/C26H36F3N7O4S/c1-16-12-25(5,6)36(13-16)22-18(23(37)34-41(38,39)19-14-35(7)33-17(19)2)8-9-21(32-22)31-11-10-20(30)40-15-24(3,4)26(27,28)29/h8-11,14,16H,12-13,15,30H2,1-7H3,(H,34,37)/b20-10+,31-11+/t16-/m0/s1.

What are the key properties of 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 599.68 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(E)-3-amino-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)prop-2-enylidene]amino]-N-(1,3-dimethylpyrazol-4-yl)sulfonyl-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 172580092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).