(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C20H16ClFN6O — CID 118969157

IUPAC(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1c2nc(-c3cncc(Cl)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H16ClFN6O/c21-13-7-12(8-23-9-13)16-2-3-17-19(25-16)28(15-5-6-27(17)11-15)20(29)26-18-4-1-14(22)10-24-18/h1-4,7-10,15H,5-6,11H2,(H,24,26,29)/t15-/m0/s1
InChIKeyCAMCBKBXWVGCDS-HNNXBMFYSA-N
MW410.84 g/mol
LogP3.96
Rot. Bonds2

About (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969157) has the molecular formula C20H16ClFN6O and a molecular weight of 410.84 g/mol. Its IUPAC name is (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969157
Molecular FormulaC20H16ClFN6O
Molecular Weight410.84 g/mol
Exact Mass410.11
IUPAC Name(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccc(F)cn1)N1c2nc(-c3cncc(Cl)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C20H16ClFN6O/c21-13-7-12(8-23-9-13)16-2-3-17-19(25-16)28(15-5-6-27(17)11-15)20(29)26-18-4-1-14(22)10-24-18/h1-4,7-10,15H,5-6,11H2,(H,24,26,29)/t15-/m0/s1
InChIKeyCAMCBKBXWVGCDS-HNNXBMFYSA-N
XLogP3.96
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-(5-chloro-3-pyridinyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969363
(9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969048
(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969040
(9S)-N-(5-fluoro-2-pyridinyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118974226
(9S)-5-(3,4-dichlorophenyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969193
8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824770
(9S)-8-N-(5-fluoro-2-pyridinyl)-5-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121352387
(9S)-5-(3-cyclopropylpropanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158577779
(9S)-5-(3-chlorophenyl)-N-[6-[(Z)-2,3-dihydroxyprop-2-enoxy]pyrazin-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163650558
(9R)-5-[2-(methylamino)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163685224
(9S)-5-(5-fluoro-3-pyridinyl)-N-[5-(1,3-oxazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969467
5-(3-chlorophenyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969355

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969157) is (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccc(F)cn1)N1c2nc(-c3cncc(Cl)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is CAMCBKBXWVGCDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16ClFN6O/c21-13-7-12(8-23-9-13)16-2-3-17-19(25-16)28(15-5-6-27(17)11-15)20(29)26-18-4-1-14(22)10-24-18/h1-4,7-10,15H,5-6,11H2,(H,24,26,29)/t15-/m0/s1.
What are the key properties of (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 410.84 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(5-chloro-3-pyridinyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).