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

C23H27FN6O3S — CID 169147572

IUPAC(5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCN(C)SC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C23H27FN6O3S/c1-29(2)34-23(6-7-23)13-33-20(27)19-16(11-26)9-17(22(32)30(19)3)21(31)28-12-14-4-5-15(10-25)18(24)8-14/h4-5,8-9,11H,6-7,12-13,26-27H2,1-3H3,(H,28,31)/b16-11-,20-19-
InChIKeyYVTVESAZKUULFL-CMLHKUKGSA-N
MW486.57 g/mol
LogP-0.19
Rot. Bonds8

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

(5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 169147572) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is (5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)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-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID169147572
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC Name(5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCN(C)SC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C23H27FN6O3S/c1-29(2)34-23(6-7-23)13-33-20(27)19-16(11-26)9-17(22(32)30(19)3)21(31)28-12-14-4-5-15(10-25)18(24)8-14/h4-5,8-9,11H,6-7,12-13,26-27H2,1-3H3,(H,28,31)/b16-11-,20-19-
InChIKeyYVTVESAZKUULFL-CMLHKUKGSA-N
XLogP-0.19
TPSA139.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
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-(dimethylaminosulfanyl)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-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 169147572) is (5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)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-(dimethylaminosulfanyl)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-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is CN(C)SC1(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-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is YVTVESAZKUULFL-CMLHKUKGSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-29(2)34-23(6-7-23)13-33-20(27)19-16(11-26)9-17(22(32)30(19)3)21(31)28-12-14-4-5-15(10-25)18(24)8-14/h4-5,8-9,11H,6-7,12-13,26-27H2,1-3H3,(H,28,31)/b16-11-,20-19-.
What are the key properties of (5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
(5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 486.57 g/mol, XLogP of -0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-6-[amino-[[1-(dimethylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 169147572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).