(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C15H14FN3O — CID 107594914

IUPAC(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccncc1F)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H14FN3O/c16-12-9-17-6-5-13(12)19-15(20)14-7-10-3-1-2-4-11(10)8-18-14/h1-6,9,14,18H,7-8H2,(H,17,19,20)/t14-/m0/s1
InChIKeyXNWDHPDYRQEYDI-AWEZNQCLSA-N
MW271.30 g/mol
LogP1.87
Rot. Bonds2

About (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 107594914) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID107594914
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1ccncc1F)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C15H14FN3O/c16-12-9-17-6-5-13(12)19-15(20)14-7-10-3-1-2-4-11(10)8-18-14/h1-6,9,14,18H,7-8H2,(H,17,19,20)/t14-/m0/s1
InChIKeyXNWDHPDYRQEYDI-AWEZNQCLSA-N
XLogP1.87
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 83167588
N-pyrazin-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43616172
N-(6-fluoro-3-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103794922
(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896468
N-(2-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24690302
(3S)-N-(5-chloro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28893634
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
N-(3-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 81497243
N-(2-bromo-3-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103479491
(3R)-N-(2-pyridin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61178668
N-(2-hydroxy-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 79590378
(3S)-N-(2,4-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896196

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 107594914) is (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1ccncc1F)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is XNWDHPDYRQEYDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14FN3O/c16-12-9-17-6-5-13(12)19-15(20)14-7-10-3-1-2-4-11(10)8-18-14/h1-6,9,14,18H,7-8H2,(H,17,19,20)/t14-/m0/s1.
What are the key properties of (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 271.30 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-fluoro-4-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 107594914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).