7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C19H19ClFN5O3S — CID 25204064

IUPAC7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(-c2nc(F)cs2)c2nc(N3C[C@@H]4CCCN[C@@H]4C3)ccc2c1=O
InChIInChI=1S/C19H18FN5O3S.ClH/c20-14-9-29-19(22-14)25-7-12(18(27)28)16(26)11-3-4-15(23-17(11)25)24-6-10-2-1-5-21-13(10)8-24;/h3-4,7,9-10,13,21H,1-2,5-6,8H2,(H,27,28);1H/t10-,13+;/m0./s1
InChIKeyAFUVJCGMMZYDCV-SMDQHNSPSA-N
MW451.91 g/mol
LogP2.29
Rot. Bonds3

About 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride

7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 25204064) has the molecular formula C19H19ClFN5O3S and a molecular weight of 451.91 g/mol. Its IUPAC name is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID25204064
Molecular FormulaC19H19ClFN5O3S
Molecular Weight451.91 g/mol
Exact Mass451.09
IUPAC Name7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1cn(-c2nc(F)cs2)c2nc(N3C[C@@H]4CCCN[C@@H]4C3)ccc2c1=O
InChIInChI=1S/C19H18FN5O3S.ClH/c20-14-9-29-19(22-14)25-7-12(18(27)28)16(26)11-3-4-15(23-17(11)25)24-6-10-2-1-5-21-13(10)8-24;/h3-4,7,9-10,13,21H,1-2,5-6,8H2,(H,27,28);1H/t10-,13+;/m0./s1
InChIKeyAFUVJCGMMZYDCV-SMDQHNSPSA-N
XLogP2.29
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

7-(3-aminopyrrol-1-yl)-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 174332449
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67742795
7-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-4-oxo-1-(2,4,6-trifluorophenyl)-1,8-naphthyridine-3-carboxylic acid
CID 135354990
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67742801
7-[(4aR,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 124668831
7-(3-amino-4-fluoropyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969089
7-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11632736
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 4259
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid;ethane
CID 143406805
7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969070
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 46916954
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;pentane
CID 143850025

Frequently Asked Questions

What is the IUPAC name of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 25204064) is 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cn(-c2nc(F)cs2)c2nc(N3C[C@@H]4CCCN[C@@H]4C3)ccc2c1=O.
What is the InChIKey of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is AFUVJCGMMZYDCV-SMDQHNSPSA-N. The full InChI is InChI=1S/C19H18FN5O3S.ClH/c20-14-9-29-19(22-14)25-7-12(18(27)28)16(26)11-3-4-15(23-17(11)25)24-6-10-2-1-5-21-13(10)8-24;/h3-4,7,9-10,13,21H,1-2,5-6,8H2,(H,27,28);1H/t10-,13+;/m0./s1.
What are the key properties of 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 451.91 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-(4-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 25204064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).