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

C25H31FN6O3S — CID 170101740

IUPAC(5Z,6Z)-6-[amino-[[1-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCCCCNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C25H31FN6O3S/c1-3-4-9-31-36-25(7-8-25)15-35-22(29)21-18(13-28)11-19(24(34)32(21)2)23(33)30-14-16-5-6-17(12-27)20(26)10-16/h5-6,10-11,13,31H,3-4,7-9,14-15,28-29H2,1-2H3,(H,30,33)/b18-13-,22-21-
InChIKeyLIJLYLKZGDXBNG-WJACMBERSA-N
MW514.63 g/mol
LogP0.63
Rot. Bonds11

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

(5Z,6Z)-6-[amino-[[1-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 170101740) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is (5Z,6Z)-6-[amino-[[1-(butylaminosulfanyl)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-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID170101740
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC Name(5Z,6Z)-6-[amino-[[1-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCCCCNSC1(CO/C(N)=c2/c(=C\N)cc(C(=O)NCc3ccc(C#N)c(F)c3)c(=O)n2C)CC1
InChIInChI=1S/C25H31FN6O3S/c1-3-4-9-31-36-25(7-8-25)15-35-22(29)21-18(13-28)11-19(24(34)32(21)2)23(33)30-14-16-5-6-17(12-27)20(26)10-16/h5-6,10-11,13,31H,3-4,7-9,14-15,28-29H2,1-2H3,(H,30,33)/b18-13-,22-21-
InChIKeyLIJLYLKZGDXBNG-WJACMBERSA-N
XLogP0.63
TPSA148.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butylaminosulfanyl)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-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide (CID 170101740) is (5Z,6Z)-6-[amino-[[1-(butylaminosulfanyl)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-(butylaminosulfanyl)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-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is CCCCNSC1(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-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is LIJLYLKZGDXBNG-WJACMBERSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-3-4-9-31-36-25(7-8-25)15-35-22(29)21-18(13-28)11-19(24(34)32(21)2)23(33)30-14-16-5-6-17(12-27)20(26)10-16/h5-6,10-11,13,31H,3-4,7-9,14-15,28-29H2,1-2H3,(H,30,33)/b18-13-,22-21-.
What are the key properties of (5Z,6Z)-6-[amino-[[1-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide?
(5Z,6Z)-6-[amino-[[1-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 0.63, 11 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-(butylaminosulfanyl)cyclopropyl]methoxy]methylidene]-5-(aminomethylidene)-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 170101740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).