2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C30H40F3N5O2S2 — CID 153351081

About 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 153351081) has the molecular formula C30H40F3N5O2S2 and a molecular weight of 623.81 g/mol. Its IUPAC name is 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 153351081
• Molecular Formula: C30H40F3N5O2S2
• Molecular Weight: 623.81 g/mol
• Exact Mass: 623.26
• IUPAC Name: 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: C=C/C=C(\C=C)SNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1CC(C)CC1(C)S(C)(C)C
• InChI: InChI=1S/C30H40F3N5O2S2/c1-8-10-22(9-2)41-36-27(39)23-11-12-24(34-26(23)37-20-21(3)19-28(37,4)42(5,6)7)38-17-13-25(35-38)40-18-16-29(14-15-29)30(31,32)33/h8-13,17,21H,1-2,14-16,18-20H2,3-7H3,(H,36,39)/b22-10+
• InChIKey: HEJVJICGUVCIEQ-LSHDLFTRSA-N
• XLogP: 7.27
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.81
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 153351081) is 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is C=C/C=C(\C=C)SNC(=O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1N1CC(C)CC1(C)S(C)(C)C.

What is the InChIKey of 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is HEJVJICGUVCIEQ-LSHDLFTRSA-N. The full InChI is InChI=1S/C30H40F3N5O2S2/c1-8-10-22(9-2)41-36-27(39)23-11-12-24(34-26(23)37-20-21(3)19-28(37,4)42(5,6)7)38-17-13-25(35-38)40-18-16-29(14-15-29)30(31,32)33/h8-13,17,21H,1-2,14-16,18-20H2,3-7H3,(H,36,39)/b22-10+.

What are the key properties of 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 623.81 g/mol, XLogP of 7.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dimethyl-2-(trimethyl-λ4-sulfanyl)pyrrolidin-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]sulfanyl-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 153351081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).