7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

C20H16F4N4O4 — CID 134360094

IUPAC7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
SMILESNC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CC(CO)(CO)C3)c(F)cc2c1=O
InChIInChI=1S/C20H16F4N4O4/c21-9-1-12(22)15(13(23)2-9)28-4-11(17(25)32)16(31)10-3-14(24)19(26-18(10)28)27-5-20(6-27,7-29)8-30/h1-4,29-30H,5-8H2,(H2,25,32)
InChIKeyYUZZXFVHOIULTP-UHFFFAOYSA-N
MW452.36 g/mol
LogP0.83
Rot. Bonds5

About 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide

7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (PubChem CID 134360094) has the molecular formula C20H16F4N4O4 and a molecular weight of 452.36 g/mol. Its IUPAC name is 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
PubChem CID134360094
Molecular FormulaC20H16F4N4O4
Molecular Weight452.36 g/mol
Exact Mass452.11
IUPAC Name7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
SMILESNC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CC(CO)(CO)C3)c(F)cc2c1=O
InChIInChI=1S/C20H16F4N4O4/c21-9-1-12(22)15(13(23)2-9)28-4-11(17(25)32)16(31)10-3-14(24)19(26-18(10)28)27-5-20(6-27,7-29)8-30/h1-4,29-30H,5-8H2,(H2,25,32)
InChIKeyYUZZXFVHOIULTP-UHFFFAOYSA-N
XLogP0.83
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-fluoro-4-oxo-7-piperazin-1-yl-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134359952
7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-N-(1,1,4,5,5-pentafluoro-2,2-dimethylpentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 175348772
7-[4,4-bis(hydroxymethyl)piperidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 155051431
7-[4,4-bis(hydroxymethyl)piperidin-1-yl]-6-fluoro-4-oxo-N-(1,1,3,4,4-pentafluorobutan-2-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 175386185
6-fluoro-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134360126
7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 145203131
6-fluoro-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134360099
2-[[6-carbamoyl-5-oxo-8-(2,4,6-trifluorophenyl)-1,8-naphthyridin-2-yl]-methylamino]acetic acid
CID 155051446
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-N-(3-methylpentan-3-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134346781
7-(3,4-dihydroxypyrrolidin-1-yl)-6-fluoro-N-(2-methylbutan-2-yl)-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 134360152
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-N-(2,3,3-trimethylbutan-2-yl)-1,8-naphthyridine-3-carboxamide
CID 134360176
7-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-6-fluoro-4-oxo-N-(1,1,1,2,2-pentafluoropentan-3-yl)-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide
CID 139431794

Frequently Asked Questions

What is the IUPAC name of 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide (CID 134360094) is 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CC(CO)(CO)C3)c(F)cc2c1=O.
What is the InChIKey of 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?
The InChIKey is YUZZXFVHOIULTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O4/c21-9-1-12(22)15(13(23)2-9)28-4-11(17(25)32)16(31)10-3-14(24)19(26-18(10)28)27-5-20(6-27,7-29)8-30/h1-4,29-30H,5-8H2,(H2,25,32).
What are the key properties of 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide?
7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide has a molecular weight of 452.36 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,3-bis(hydroxymethyl)azetidin-1-yl]-6-fluoro-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 134360094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).