[(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide

C28H27F2N8O3S- — CID 177234856

About [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide

[(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide (PubChem CID 177234856) has the molecular formula C28H27F2N8O3S- and a molecular weight of 593.64 g/mol. Its IUPAC name is [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide.

Molecular Properties

• Compound Name: [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide
• PubChem CID: 177234856
• Molecular Formula: C28H27F2N8O3S-
• Molecular Weight: 593.64 g/mol
• Exact Mass: 593.19
• IUPAC Name: [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide
• SMILES: [H]/N=C(/NC(=O)c1cnc(-n2ccc(C)cc2=O)cc1-c1cc(C(F)F)ncc1OC)S/C(=N/[H])C1C[C@@H]1C(=[N-])/C=C\NC
• InChI: InChI=1S/C28H27F2N8O3S/c1-14-5-7-38(24(39)8-14)23-11-15(17-10-21(25(29)30)35-13-22(17)41-3)19(12-36-23)27(40)37-28(33)42-26(32)18-9-16(18)20(31)4-6-34-2/h4-8,10-13,16,18,25,32,34H,9H2,1-3H3,(H2,33,37,40)/q-1/b6-4-,32-26+/t16-,18?/m0/s1
• InChIKey: ANMCXLVWCXOFJD-BIPGUWJNSA-N
• XLogP: 4.30
• TPSA: 168.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
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 [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide?

The IUPAC name of [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide (CID 177234856) is [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide.

What is the SMILES notation for [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide?

The canonical SMILES for [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide is [H]/N=C(/NC(=O)c1cnc(-n2ccc(C)cc2=O)cc1-c1cc(C(F)F)ncc1OC)S/C(=N/[H])C1C[C@@H]1C(=[N-])/C=C\NC.

What is the InChIKey of [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide?

The InChIKey is ANMCXLVWCXOFJD-BIPGUWJNSA-N. The full InChI is InChI=1S/C28H27F2N8O3S/c1-14-5-7-38(24(39)8-14)23-11-15(17-10-21(25(29)30)35-13-22(17)41-3)19(12-36-23)27(40)37-28(33)42-26(32)18-9-16(18)20(31)4-6-34-2/h4-8,10-13,16,18,25,32,34H,9H2,1-3H3,(H2,33,37,40)/q-1/b6-4-,32-26+/t16-,18?/m0/s1.

What are the key properties of [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide?

[(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide has a molecular weight of 593.64 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[(1S)-2-[C-[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-methyl-2-oxo-1-pyridinyl)pyridine-3-carbonyl]carbamimidoyl]sulfanylcarbonimidoyl]cyclopropyl]-3-(methylamino)prop-2-enylidene]azanide is sourced from PubChem (CID 177234856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).