(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

C23H19F4N5O — CID 86293383

IUPAC(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C23H19F4N5O/c24-16-10-17(12-28-11-16)29-22(33)32-18-5-2-8-31(13-18)20-7-6-19(30-21(20)32)14-3-1-4-15(9-14)23(25,26)27/h1,3-4,6-7,9-12,18H,2,5,8,13H2,(H,29,33)/t18-/m0/s1
InChIKeyXKUPFTNKJGNRPF-SFHVURJKSA-N
MW457.43 g/mol
LogP5.32
Rot. Bonds2

About (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide

(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (PubChem CID 86293383) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
PubChem CID86293383
Molecular FormulaC23H19F4N5O
Molecular Weight457.43 g/mol
Exact Mass457.15
IUPAC Name(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2
InChIInChI=1S/C23H19F4N5O/c24-16-10-17(12-28-11-16)29-22(33)32-18-5-2-8-31(13-18)20-7-6-19(30-21(20)32)14-3-1-4-15(9-14)23(25,26)27/h1,3-4,6-7,9-12,18H,2,5,8,13H2,(H,29,33)/t18-/m0/s1
InChIKeyXKUPFTNKJGNRPF-SFHVURJKSA-N
XLogP5.32
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.43
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide (CID 86293383) is (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CCC[C@H]1C2.
What is the InChIKey of (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
The InChIKey is XKUPFTNKJGNRPF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19F4N5O/c24-16-10-17(12-28-11-16)29-22(33)32-18-5-2-8-31(13-18)20-7-6-19(30-21(20)32)14-3-1-4-15(9-14)23(25,26)27/h1,3-4,6-7,9-12,18H,2,5,8,13H2,(H,29,33)/t18-/m0/s1.
What are the key properties of (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(5-fluoro-3-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 86293383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).