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

C21H23FN6O3S — CID 169147444

IUPAC(5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc(=C/N)/c1=C(\N)OCC1(SN)CC1
InChIInChI=1S/C21H23FN6O3S/c1-28-17(18(25)31-11-21(32-26)4-5-21)14(9-24)7-15(20(28)30)19(29)27-10-12-2-3-13(8-23)16(22)6-12/h2-3,6-7,9H,4-5,10-11,24-26H2,1H3,(H,27,29)/b14-9-,18-17-
InChIKeyMCGGORPTGJLKIA-OHBFYCIKSA-N
MW458.52 g/mol
LogP-0.80
Rot. Bonds7

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

(5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 169147444) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is (5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)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-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID169147444
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name(5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc(=C/N)/c1=C(\N)OCC1(SN)CC1
InChIInChI=1S/C21H23FN6O3S/c1-28-17(18(25)31-11-21(32-26)4-5-21)14(9-24)7-15(20(28)30)19(29)27-10-12-2-3-13(8-23)16(22)6-12/h2-3,6-7,9H,4-5,10-11,24-26H2,1H3,(H,27,29)/b14-9-,18-17-
InChIKeyMCGGORPTGJLKIA-OHBFYCIKSA-N
XLogP-0.80
TPSA162.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)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-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 169147444) is (5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)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-aminosulfanylcyclopropyl)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-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc(=C/N)/c1=C(\N)OCC1(SN)CC1.
What is the InChIKey of (5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is MCGGORPTGJLKIA-OHBFYCIKSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-28-17(18(25)31-11-21(32-26)4-5-21)14(9-24)7-15(20(28)30)19(29)27-10-12-2-3-13(8-23)16(22)6-12/h2-3,6-7,9H,4-5,10-11,24-26H2,1H3,(H,27,29)/b14-9-,18-17-.
What are the key properties of (5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
(5Z,6Z)-6-[amino-[(1-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of -0.80, 7 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-aminosulfanylcyclopropyl)methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 169147444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).