8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

C22H20FN5O3S — CID 169147653

IUPAC8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2nccc(OCC3(SN)CC3)c21
InChIInChI=1S/C22H20FN5O3S/c1-28-19-17(26-7-4-18(19)31-12-22(32-25)5-6-22)9-15(21(28)30)20(29)27-11-13-2-3-14(10-24)16(23)8-13/h2-4,7-9H,5-6,11-12,25H2,1H3,(H,27,29)
InChIKeyRFGRFUFJTZHUHH-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.39
Rot. Bonds7

About 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide

8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide (PubChem CID 169147653) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
PubChem CID169147653
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2nccc(OCC3(SN)CC3)c21
InChIInChI=1S/C22H20FN5O3S/c1-28-19-17(26-7-4-18(19)31-12-22(32-25)5-6-22)9-15(21(28)30)20(29)27-11-13-2-3-14(10-24)16(23)8-13/h2-4,7-9H,5-6,11-12,25H2,1H3,(H,27,29)
InChIKeyRFGRFUFJTZHUHH-UHFFFAOYSA-N
XLogP2.39
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
The IUPAC name of 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide (CID 169147653) is 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide.
What is the SMILES notation for 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
The canonical SMILES for 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2nccc(OCC3(SN)CC3)c21.
What is the InChIKey of 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
The InChIKey is RFGRFUFJTZHUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-28-19-17(26-7-4-18(19)31-12-22(32-25)5-6-22)9-15(21(28)30)20(29)27-11-13-2-3-14(10-24)16(23)8-13/h2-4,7-9H,5-6,11-12,25H2,1H3,(H,27,29).
What are the key properties of 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide?
8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-aminosulfanylcyclopropyl)methoxy]-N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-2-oxo-1,5-naphthyridine-3-carboxamide is sourced from PubChem (CID 169147653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).