[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate

C27H25F2N7O4S — CID 177234777

IUPAC[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
SMILES[H]/N=C(/NC(=O)c1cnc(N2CCN(C=O)C3(CC3)C2=O)cc1-c1cc(C(F)F)ncc1OC)S/C(C#CC1CC1)=N/[H]
InChIInChI=1S/C27H25F2N7O4S/c1-40-20-13-32-19(23(28)29)10-17(20)16-11-22(36-9-8-35(14-37)27(6-7-27)25(36)39)33-12-18(16)24(38)34-26(31)41-21(30)5-4-15-2-3-15/h10-15,23,30H,2-3,6-9H2,1H3,(H2,31,34,38)/b30-21+
InChIKeyWOFXGOPXQZPZSF-MWAVMZGNSA-N
MW581.61 g/mol
LogP3.22
Rot. Bonds6

About [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate

[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate (PubChem CID 177234777) has the molecular formula C27H25F2N7O4S and a molecular weight of 581.61 g/mol. Its IUPAC name is [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate.

Molecular Properties

Compound Name[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
PubChem CID177234777
Molecular FormulaC27H25F2N7O4S
Molecular Weight581.61 g/mol
Exact Mass581.17
IUPAC Name[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate
SMILES[H]/N=C(/NC(=O)c1cnc(N2CCN(C=O)C3(CC3)C2=O)cc1-c1cc(C(F)F)ncc1OC)S/C(C#CC1CC1)=N/[H]
InChIInChI=1S/C27H25F2N7O4S/c1-40-20-13-32-19(23(28)29)10-17(20)16-11-22(36-9-8-35(14-37)27(6-7-27)25(36)39)33-12-18(16)24(38)34-26(31)41-21(30)5-4-15-2-3-15/h10-15,23,30H,2-3,6-9H2,1H3,(H2,31,34,38)/b30-21+
InChIKeyWOFXGOPXQZPZSF-MWAVMZGNSA-N
XLogP3.22
TPSA152.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
The IUPAC name of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate (CID 177234777) is [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate.
What is the SMILES notation for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
The canonical SMILES for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate is [H]/N=C(/NC(=O)c1cnc(N2CCN(C=O)C3(CC3)C2=O)cc1-c1cc(C(F)F)ncc1OC)S/C(C#CC1CC1)=N/[H].
What is the InChIKey of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
The InChIKey is WOFXGOPXQZPZSF-MWAVMZGNSA-N. The full InChI is InChI=1S/C27H25F2N7O4S/c1-40-20-13-32-19(23(28)29)10-17(20)16-11-22(36-9-8-35(14-37)27(6-7-27)25(36)39)33-12-18(16)24(38)34-26(31)41-21(30)5-4-15-2-3-15/h10-15,23,30H,2-3,6-9H2,1H3,(H2,31,34,38)/b30-21+.
What are the key properties of [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate?
[N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate has a molecular weight of 581.61 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-(4-formyl-8-oxo-4,7-diazaspiro[2.5]octan-7-yl)pyridine-3-carbonyl]carbamimidoyl] 3-cyclopropylprop-2-ynimidothioate is sourced from PubChem (CID 177234777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).