ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate

C25H29FN6O5S — CID 169147507

IUPACethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
SMILESCCOC(=O)CNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C25H29FN6O5S/c1-3-36-20(33)13-31-38-25(6-7-25)14-37-22(29)21-17(11-28)9-18(24(35)32(21)2)23(34)30-12-15-4-5-16(10-27)19(26)8-15/h4-5,8-9,11,31H,3,6-7,12-14,28-29H2,1-2H3,(H,30,34)/b17-11-,22-21-
InChIKeyJEVCIWFGCNBALI-ZWAQFXLXSA-N
MW544.61 g/mol
LogP-0.60
Rot. Bonds11

About ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate

ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate (PubChem CID 169147507) has the molecular formula C25H29FN6O5S and a molecular weight of 544.61 g/mol. Its IUPAC name is ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
PubChem CID169147507
Molecular FormulaC25H29FN6O5S
Molecular Weight544.61 g/mol
Exact Mass544.19
IUPAC Nameethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate
SMILESCCOC(=O)CNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C25H29FN6O5S/c1-3-36-20(33)13-31-38-25(6-7-25)14-37-22(29)21-17(11-28)9-18(24(35)32(21)2)23(34)30-12-15-4-5-16(10-27)19(26)8-15/h4-5,8-9,11,31H,3,6-7,12-14,28-29H2,1-2H3,(H,30,34)/b17-11-,22-21-
InChIKeyJEVCIWFGCNBALI-ZWAQFXLXSA-N
XLogP-0.60
TPSA174.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?
The IUPAC name of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate (CID 169147507) is ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate.
What is the SMILES notation for ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?
The canonical SMILES for ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate is CCOC(=O)CNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1.
What is the InChIKey of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?
The InChIKey is JEVCIWFGCNBALI-ZWAQFXLXSA-N. The full InChI is InChI=1S/C25H29FN6O5S/c1-3-36-20(33)13-31-38-25(6-7-25)14-37-22(29)21-17(11-28)9-18(24(35)32(21)2)23(34)30-12-15-4-5-16(10-27)19(26)8-15/h4-5,8-9,11,31H,3,6-7,12-14,28-29H2,1-2H3,(H,30,34)/b17-11-,22-21-.
What are the key properties of ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate?
ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate has a molecular weight of 544.61 g/mol, XLogP of -0.60, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[[(Z)-amino-[(3Z)-3-(aminomethylidene)-5-[(4-cyano-3-fluorophenyl)methylcarbamoyl]-1-methyl-6-oxo-2-pyridinylidene]methoxy]methyl]cyclopropyl]sulfanylamino]acetate is sourced from PubChem (CID 169147507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).