(5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide

C22H25FN6O3S — CID 169147672

IUPAC(5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C22H25FN6O3S/c1-27-33-22(5-6-22)12-32-19(26)18-15(10-25)8-16(21(31)29(18)2)20(30)28-11-13-3-4-14(9-24)17(23)7-13/h3-4,7-8,10,27H,5-6,11-12,25-26H2,1-2H3,(H,28,30)/b15-10-,19-18-
InChIKeyLRYNSYZSQWRMPA-QNNPSDNZSA-N
MW472.55 g/mol
LogP-0.54
Rot. Bonds8

About (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide

(5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 169147672) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name(5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID169147672
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name(5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C22H25FN6O3S/c1-27-33-22(5-6-22)12-32-19(26)18-15(10-25)8-16(21(31)29(18)2)20(30)28-11-13-3-4-14(9-24)17(23)7-13/h3-4,7-8,10,27H,5-6,11-12,25-26H2,1-2H3,(H,28,30)/b15-10-,19-18-
InChIKeyLRYNSYZSQWRMPA-QNNPSDNZSA-N
XLogP-0.54
TPSA148.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 169147672) is (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is 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 (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is LRYNSYZSQWRMPA-QNNPSDNZSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-27-33-22(5-6-22)12-32-19(26)18-15(10-25)8-16(21(31)29(18)2)20(30)28-11-13-3-4-14(9-24)17(23)7-13/h3-4,7-8,10,27H,5-6,11-12,25-26H2,1-2H3,(H,28,30)/b15-10-,19-18-.
What are the key properties of (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
(5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 472.55 g/mol, XLogP of -0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-6-[amino-[[1-(methylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 169147672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).