7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid

C17H17ClFN3O3S2 — CID 88500875

IUPAC7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid
SMILESCC1(S)N=C2C1c1c(cc(F)c(N3CC[C@H](N)C3)c1Cl)C(=O)C2(S)C(=O)O
InChIInChI=1S/C17H17ClFN3O3S2/c1-16(26)10-9-7(14(23)17(27,15(24)25)13(10)21-16)4-8(19)12(11(9)18)22-3-2-6(20)5-22/h4,6,10,26-27H,2-3,5,20H2,1H3,(H,24,25)/t6-,10?,16?,17?/m0/s1
InChIKeyPQGJNXCWCCTJBH-QERMQWCYSA-N
MW429.93 g/mol
LogP2.15
Rot. Bonds2

About 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid

7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid (PubChem CID 88500875) has the molecular formula C17H17ClFN3O3S2 and a molecular weight of 429.93 g/mol. Its IUPAC name is 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid.

Molecular Properties

Compound Name7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid
PubChem CID88500875
Molecular FormulaC17H17ClFN3O3S2
Molecular Weight429.93 g/mol
Exact Mass429.04
IUPAC Name7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid
SMILESCC1(S)N=C2C1c1c(cc(F)c(N3CC[C@H](N)C3)c1Cl)C(=O)C2(S)C(=O)O
InChIInChI=1S/C17H17ClFN3O3S2/c1-16(26)10-9-7(14(23)17(27,15(24)25)13(10)21-16)4-8(19)12(11(9)18)22-3-2-6(20)5-22/h4,6,10,26-27H,2-3,5,20H2,1H3,(H,24,25)/t6-,10?,16?,17?/m0/s1
InChIKeyPQGJNXCWCCTJBH-QERMQWCYSA-N
XLogP2.15
TPSA95.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

7-(3-aminopyrrolidin-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid
CID 175059945
7-(3-aminopyrrolidin-1-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 54267722
7-[(3R)-3-aminoazepan-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 66781301
7-(3-aminopyrrolidin-1-yl)-8-chloro-1-(2,4-difluorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 14962324
diethyl 2-[7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853193
diethyl 2-[7-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl]propanedioate;hydrochloride
CID 22853184
7-[(3S)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylsulfanyl-4-oxoquinoline-3-carboxylic acid
CID 10690991
7-(3-aminopyrrolidin-1-yl)-1-ethyl-6-fluoro-4-oxo-2,3-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 151497032
1-(2-chloro-6-fluorophenyl)pyrrolidin-3-amine
CID 112703896
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
CID 54736229
5-(3-aminopyrrolidin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67883129
8-chloro-1-cyclopropyl-6-fluoro-4-oxo-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 169094323

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid?
The IUPAC name of 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid (CID 88500875) is 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid.
What is the SMILES notation for 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid?
The canonical SMILES for 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid is CC1(S)N=C2C1c1c(cc(F)c(N3CC[C@H](N)C3)c1Cl)C(=O)C2(S)C(=O)O.
What is the InChIKey of 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid?
The InChIKey is PQGJNXCWCCTJBH-QERMQWCYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S2/c1-16(26)10-9-7(14(23)17(27,15(24)25)13(10)21-16)4-8(19)12(11(9)18)22-3-2-6(20)5-22/h4,6,10,26-27H,2-3,5,20H2,1H3,(H,24,25)/t6-,10?,16?,17?/m0/s1.
What are the key properties of 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid?
7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid has a molecular weight of 429.93 g/mol, XLogP of 2.15, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-aminopyrrolidin-1-yl]-8-chloro-6-fluoro-1-methyl-4-oxo-1,3-bis(sulfanyl)-8bH-naphtho[2,1-b]azete-3-carboxylic acid is sourced from PubChem (CID 88500875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).