(9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C27H21F3N6O — CID 118974495

IUPAC(9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(-c2cccnc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C27H21F3N6O/c28-27(29,30)19-6-1-4-17(14-19)22-9-10-23-25(33-22)36(20-11-13-35(23)16-20)26(37)34-24-8-2-7-21(32-24)18-5-3-12-31-15-18/h1-10,12,14-15,20H,11,13,16H2,(H,32,34,37)/t20-/m0/s1
InChIKeyYEUCYJQUVMVBFC-FQEVSTJZSA-N
MW502.50 g/mol
LogP5.86
Rot. Bonds3

About (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118974495) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118974495
Molecular FormulaC27H21F3N6O
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name(9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1cccc(-c2cccnc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C27H21F3N6O/c28-27(29,30)19-6-1-4-17(14-19)22-9-10-23-25(33-22)36(20-11-13-35(23)16-20)26(37)34-24-8-2-7-21(32-24)18-5-3-12-31-15-18/h1-10,12,14-15,20H,11,13,16H2,(H,32,34,37)/t20-/m0/s1
InChIKeyYEUCYJQUVMVBFC-FQEVSTJZSA-N
XLogP5.86
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118974495) is (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1cccc(-c2cccnc2)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is YEUCYJQUVMVBFC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H21F3N6O/c28-27(29,30)19-6-1-4-17(14-19)22-9-10-23-25(33-22)36(20-11-13-35(23)16-20)26(37)34-24-8-2-7-21(32-24)18-5-3-12-31-15-18/h1-10,12,14-15,20H,11,13,16H2,(H,32,34,37)/t20-/m0/s1.
What are the key properties of (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(6-pyridin-3-yl-2-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118974495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).