[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate

C24H25F2N5O3S — CID 178081554

IUPAC[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate
SMILES[H]/N=C(/NC(=O)c1cnc(C#CC(C)(C)O)cc1-c1cc(C(F)F)ncc1OC)S/C(=N/[H])C1C[C@@H]1C
InChIInChI=1S/C24H25F2N5O3S/c1-12-7-14(12)21(27)35-23(28)31-22(32)17-10-29-13(5-6-24(2,3)33)8-15(17)16-9-18(20(25)26)30-11-19(16)34-4/h8-12,14,20,27,33H,7H2,1-4H3,(H2,28,31,32)/b27-21+/t12-,14?/m0/s1
InChIKeyWGOXVUCDWQYDFJ-HMGDNMTISA-N
MW501.56 g/mol
LogP4.24
Rot. Bonds5

About [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate

[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate (PubChem CID 178081554) has the molecular formula C24H25F2N5O3S and a molecular weight of 501.56 g/mol. Its IUPAC name is [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate.

Molecular Properties

Compound Name[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate
PubChem CID178081554
Molecular FormulaC24H25F2N5O3S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate
SMILES[H]/N=C(/NC(=O)c1cnc(C#CC(C)(C)O)cc1-c1cc(C(F)F)ncc1OC)S/C(=N/[H])C1C[C@@H]1C
InChIInChI=1S/C24H25F2N5O3S/c1-12-7-14(12)21(27)35-23(28)31-22(32)17-10-29-13(5-6-24(2,3)33)8-15(17)16-9-18(20(25)26)30-11-19(16)34-4/h8-12,14,20,27,33H,7H2,1-4H3,(H2,28,31,32)/b27-21+/t12-,14?/m0/s1
InChIKeyWGOXVUCDWQYDFJ-HMGDNMTISA-N
XLogP4.24
TPSA132.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate?
The IUPAC name of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate (CID 178081554) is [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate.
What is the SMILES notation for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate?
The canonical SMILES for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate is [H]/N=C(/NC(=O)c1cnc(C#CC(C)(C)O)cc1-c1cc(C(F)F)ncc1OC)S/C(=N/[H])C1C[C@@H]1C.
What is the InChIKey of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate?
The InChIKey is WGOXVUCDWQYDFJ-HMGDNMTISA-N. The full InChI is InChI=1S/C24H25F2N5O3S/c1-12-7-14(12)21(27)35-23(28)31-22(32)17-10-29-13(5-6-24(2,3)33)8-15(17)16-9-18(20(25)26)30-11-19(16)34-4/h8-12,14,20,27,33H,7H2,1-4H3,(H2,28,31,32)/b27-21+/t12-,14?/m0/s1.
What are the key properties of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate?
[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate has a molecular weight of 501.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carbonyl]carbamimidoyl] (2S)-2-methylcyclopropane-1-carboximidothioate is sourced from PubChem (CID 178081554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).