[(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate

C25H27F2N9OS — CID 118189838

About [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate

[(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate (PubChem CID 118189838) has the molecular formula C25H27F2N9OS and a molecular weight of 539.62 g/mol. Its IUPAC name is [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate.

Molecular Properties

• Compound Name: [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate
• PubChem CID: 118189838
• Molecular Formula: C25H27F2N9OS
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.20
• IUPAC Name: [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate
• SMILES: [H]/N=C(/S/C=C(\C)NC(=O)c1cc(-n2cnc(C3CC3)c2)c(N2CC(C(F)F)C2)cn1)c1nncn1C1CC1
• InChI: InChI=1S/C25H27F2N9OS/c1-14(11-38-23(28)24-33-31-13-36(24)17-4-5-17)32-25(37)18-6-20(35-10-19(30-12-35)15-2-3-15)21(7-29-18)34-8-16(9-34)22(26)27/h6-7,10-13,15-17,22,28H,2-5,8-9H2,1H3,(H,32,37)/b14-11+,28-23+
• InChIKey: ZUMNKZUZPAEYRS-ZSZPFKNISA-N
• XLogP: 4.12
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate?

The IUPAC name of [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate (CID 118189838) is [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate.

What is the SMILES notation for [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate?

The canonical SMILES for [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate is [H]/N=C(/S/C=C(\C)NC(=O)c1cc(-n2cnc(C3CC3)c2)c(N2CC(C(F)F)C2)cn1)c1nncn1C1CC1.

What is the InChIKey of [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate?

The InChIKey is ZUMNKZUZPAEYRS-ZSZPFKNISA-N. The full InChI is InChI=1S/C25H27F2N9OS/c1-14(11-38-23(28)24-33-31-13-36(24)17-4-5-17)32-25(37)18-6-20(35-10-19(30-12-35)15-2-3-15)21(7-29-18)34-8-16(9-34)22(26)27/h6-7,10-13,15-17,22,28H,2-5,8-9H2,1H3,(H,32,37)/b14-11+,28-23+.

What are the key properties of [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate?

[(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate has a molecular weight of 539.62 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[4-(4-cyclopropylimidazol-1-yl)-5-[3-(difluoromethyl)azetidin-1-yl]pyridine-2-carbonyl]amino]prop-1-enyl] 4-cyclopropyl-1,2,4-triazole-3-carboximidothioate is sourced from PubChem (CID 118189838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).