6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine

C23H22F3N3 — CID 158111332

IUPAC6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNc2ccc(F)nc2)cc1
InChIInChI=1S/C23H22F3N3/c24-19-4-1-16(2-5-19)11-22-13-18-12-20(25)6-3-17(18)15-29(22)10-9-27-21-7-8-23(26)28-14-21/h1-8,12,14,22,27H,9-11,13,15H2
InChIKeyFQLWJMGWJCMAAA-UHFFFAOYSA-N
MW397.44 g/mol
LogP4.58
Rot. Bonds6

About 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine

6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine (PubChem CID 158111332) has the molecular formula C23H22F3N3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine.

Molecular Properties

Compound Name6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine
PubChem CID158111332
Molecular FormulaC23H22F3N3
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine
SMILESFc1ccc(CC2Cc3cc(F)ccc3CN2CCNc2ccc(F)nc2)cc1
InChIInChI=1S/C23H22F3N3/c24-19-4-1-16(2-5-19)11-22-13-18-12-20(25)6-3-17(18)15-29(22)10-9-27-21-7-8-23(26)28-14-21/h1-8,12,14,22,27H,9-11,13,15H2
InChIKeyFQLWJMGWJCMAAA-UHFFFAOYSA-N
XLogP4.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine?
The IUPAC name of 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine (CID 158111332) is 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine.
What is the SMILES notation for 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine?
The canonical SMILES for 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine is Fc1ccc(CC2Cc3cc(F)ccc3CN2CCNc2ccc(F)nc2)cc1.
What is the InChIKey of 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine?
The InChIKey is FQLWJMGWJCMAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3/c24-19-4-1-16(2-5-19)11-22-13-18-12-20(25)6-3-17(18)15-29(22)10-9-27-21-7-8-23(26)28-14-21/h1-8,12,14,22,27H,9-11,13,15H2.
What are the key properties of 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine?
6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine has a molecular weight of 397.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]pyridin-3-amine is sourced from PubChem (CID 158111332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).