(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid

C15H13BrF2N4O4 — CID 141432381

IUPAC(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)[C@@H](F)C1
InChIInChI=1S/C15H13BrF2N4O4/c16-8-3-7-12(4-9(8)17)19-5-13(22(25)26)14(7)20-11-1-2-21(15(23)24)6-10(11)18/h3-5,10-11H,1-2,6H2,(H,19,20)(H,23,24)/t10-,11-/m0/s1
InChIKeyPCPSAGMQVPYWLW-QWRGUYRKSA-N
MW431.19 g/mol
LogP3.55
Rot. Bonds3

About (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid

(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 141432381) has the molecular formula C15H13BrF2N4O4 and a molecular weight of 431.19 g/mol. Its IUPAC name is (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID141432381
Molecular FormulaC15H13BrF2N4O4
Molecular Weight431.19 g/mol
Exact Mass430.01
IUPAC Name(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H](Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)[C@@H](F)C1
InChIInChI=1S/C15H13BrF2N4O4/c16-8-3-7-12(4-9(8)17)19-5-13(22(25)26)14(7)20-11-1-2-21(15(23)24)6-10(11)18/h3-5,10-11H,1-2,6H2,(H,19,20)(H,23,24)/t10-,11-/m0/s1
InChIKeyPCPSAGMQVPYWLW-QWRGUYRKSA-N
XLogP3.55
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.19
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876245
(3S,4S)-tert-butyl 4-((6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino)-3-fluoropiperidine-1-carboxylate
CID 117876247
Tert-butyl 4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117876728
Tert-butyl (3S,4S)-4-((3-amino-6-bromo-7-fluoroquinolin-4-YL)amino)-3-fluoropiperidine-1-carboxylate
CID 117876729
2-[4-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
CID 117889339
[4-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-1-(cyanomethyl)cyclohexyl]carbamic acid
CID 117889387
2-[1-[(6-Bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperidin-4-yl]acetonitrile
CID 117889479
[4-[(3-Amino-6-bromo-7-fluoroquinolin-4-yl)amino]-1-(cyanomethyl)cyclohexyl]carbamic acid
CID 117889495
Tert-butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]piperazine-1-carboxylate
CID 117889531
4-[(3-Amino-6-bromo-7-fluoroquinolin-4-yl)amino]-2-tert-butylpiperazine-1-carboxylic acid
CID 117889544
Butyl 4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylate
CID 117890475
6-Bromo-3-nitro-N-(3-(trifluoromethyl)phenyl)quinolin-4-amine
CID 118077827

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid (CID 141432381) is (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid is O=C(O)N1CC[C@H](Nc2c([N+](=O)[O-])cnc3cc(F)c(Br)cc23)[C@@H](F)C1.
What is the InChIKey of (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is PCPSAGMQVPYWLW-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H13BrF2N4O4/c16-8-3-7-12(4-9(8)17)19-5-13(22(25)26)14(7)20-11-1-2-21(15(23)24)6-10(11)18/h3-5,10-11H,1-2,6H2,(H,19,20)(H,23,24)/t10-,11-/m0/s1.
What are the key properties of (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
(3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 431.19 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 141432381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).