N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide

C25H23FN4O4S — CID 170102154

IUPACN-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2ccnc(OCC3(SC4COC4)CC3)c21
InChIInChI=1S/C25H23FN4O4S/c1-30-21-16(4-7-28-23(21)34-14-25(5-6-25)35-18-12-33-13-18)9-19(24(30)32)22(31)29-11-15-2-3-17(10-27)20(26)8-15/h2-4,7-9,18H,5-6,11-14H2,1H3,(H,29,31)
InChIKeyLQCGCFSUVSGHQF-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.92
Rot. Bonds8

About N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide

N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide (PubChem CID 170102154) has the molecular formula C25H23FN4O4S and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide
PubChem CID170102154
Molecular FormulaC25H23FN4O4S
Molecular Weight494.55 g/mol
Exact Mass494.14
IUPAC NameN-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide
SMILESCn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2ccnc(OCC3(SC4COC4)CC3)c21
InChIInChI=1S/C25H23FN4O4S/c1-30-21-16(4-7-28-23(21)34-14-25(5-6-25)35-18-12-33-13-18)9-19(24(30)32)22(31)29-11-15-2-3-17(10-27)20(26)8-15/h2-4,7-9,18H,5-6,11-14H2,1H3,(H,29,31)
InChIKeyLQCGCFSUVSGHQF-UHFFFAOYSA-N
XLogP2.92
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide?
The IUPAC name of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide (CID 170102154) is N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide.
What is the SMILES notation for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide?
The canonical SMILES for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide is Cn1c(=O)c(C(=O)NCc2ccc(C#N)c(F)c2)cc2ccnc(OCC3(SC4COC4)CC3)c21.
What is the InChIKey of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide?
The InChIKey is LQCGCFSUVSGHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4S/c1-30-21-16(4-7-28-23(21)34-14-25(5-6-25)35-18-12-33-13-18)9-19(24(30)32)22(31)29-11-15-2-3-17(10-27)20(26)8-15/h2-4,7-9,18H,5-6,11-14H2,1H3,(H,29,31).
What are the key properties of N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide?
N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide has a molecular weight of 494.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-3-fluorophenyl)methyl]-1-methyl-8-[[1-(oxetan-3-ylsulfanyl)cyclopropyl]methoxy]-2-oxo-1,7-naphthyridine-3-carboxamide is sourced from PubChem (CID 170102154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).