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

C15H15BrF2N4O2 — CID 141432382

IUPAC(3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESNc1cnc2cc(F)c(Br)cc2c1N[C@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C15H15BrF2N4O2/c16-8-3-7-13(4-9(8)17)20-5-11(19)14(7)21-12-1-2-22(15(23)24)6-10(12)18/h3-5,10,12H,1-2,6,19H2,(H,20,21)(H,23,24)/t10-,12-/m0/s1
InChIKeyWPYGVWFQNFEBSD-JQWIXIFHSA-N
MW401.21 g/mol
LogP3.22
Rot. Bonds2

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

(3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 141432382) has the molecular formula C15H15BrF2N4O2 and a molecular weight of 401.21 g/mol. Its IUPAC name is (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID141432382
Molecular FormulaC15H15BrF2N4O2
Molecular Weight401.21 g/mol
Exact Mass400.03
IUPAC Name(3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid
SMILESNc1cnc2cc(F)c(Br)cc2c1N[C@H]1CCN(C(=O)O)C[C@@H]1F
InChIInChI=1S/C15H15BrF2N4O2/c16-8-3-7-13(4-9(8)17)20-5-11(19)14(7)21-12-1-2-22(15(23)24)6-10(12)18/h3-5,10,12H,1-2,6,19H2,(H,20,21)(H,23,24)/t10-,12-/m0/s1
InChIKeyWPYGVWFQNFEBSD-JQWIXIFHSA-N
XLogP3.22
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid (CID 141432382) is (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid is Nc1cnc2cc(F)c(Br)cc2c1N[C@H]1CCN(C(=O)O)C[C@@H]1F.
What is the InChIKey of (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is WPYGVWFQNFEBSD-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H15BrF2N4O2/c16-8-3-7-13(4-9(8)17)20-5-11(19)14(7)21-12-1-2-22(15(23)24)6-10(12)18/h3-5,10,12H,1-2,6,19H2,(H,20,21)(H,23,24)/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid?
(3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 401.21 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(3-amino-6-bromo-7-fluoroquinolin-4-yl)amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 141432382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).