1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C21H26F2N4O3 — CID 23125664

IUPAC1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(F)C(CNC4CC4)C3)nc21
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)27-9-14(20(29)30)17(28)13-6-15(22)19(25-18(13)27)26-8-11(16(23)10-26)7-24-12-4-5-12/h6,9,11-12,16,24H,4-5,7-8,10H2,1-3H3,(H,29,30)
InChIKeySBUKSSBRLLNZAZ-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.52
Rot. Bonds5

About 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 23125664) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID23125664
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Name1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(F)C(CNC4CC4)C3)nc21
InChIInChI=1S/C21H26F2N4O3/c1-21(2,3)27-9-14(20(29)30)17(28)13-6-15(22)19(25-18(13)27)26-8-11(16(23)10-26)7-24-12-4-5-12/h6,9,11-12,16,24H,4-5,7-8,10H2,1-3H3,(H,29,30)
InChIKeySBUKSSBRLLNZAZ-UHFFFAOYSA-N
XLogP2.52
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 66704788
sodium 1-tert-butyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 45028410
1-cyclopropyl-7-[(3S,4S)-3-(ethylaminomethyl)-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70382679
7-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
CID 3072819
7-[(3S,4R)-3-(aminomethyl)-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383038
7-(3-amino-2-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 15189052
7-[(2R,3S)-3-amino-2-methylazetidin-1-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10450409
7-[(3S,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66704839
7-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54148576
7-[(1R,5S,6S)-6-amino-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-1-tert-butyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862072
1-tert-butyl-6-fluoro-7-[(2R,3S)-2-methyl-3-(methylamino)azetidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54204524
8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 66705196

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 23125664) is 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(F)C(CNC4CC4)C3)nc21.
What is the InChIKey of 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is SBUKSSBRLLNZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-21(2,3)27-9-14(20(29)30)17(28)13-6-15(22)19(25-18(13)27)26-8-11(16(23)10-26)7-24-12-4-5-12/h6,9,11-12,16,24H,4-5,7-8,10H2,1-3H3,(H,29,30).
What are the key properties of 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 420.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-[3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 23125664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).