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

C21H18ClFN6O — CID 118969363

IUPAC5-(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
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cncc(Cl)c3)ccc2N2CCC1CC2
InChIInChI=1S/C21H18ClFN6O/c22-14-7-13(9-24-10-14)18-1-2-19-20(27-18)29(17-3-5-28(19)6-4-17)21(30)26-16-8-15(23)11-25-12-16/h1-2,7-12,17H,3-6H2,(H,26,30)
InChIKeyWEBVVXKKUDRFGD-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.35
Rot. Bonds2

About 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

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 (PubChem CID 118969363) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID118969363
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name5-(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
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cncc(Cl)c3)ccc2N2CCC1CC2
InChIInChI=1S/C21H18ClFN6O/c22-14-7-13(9-24-10-14)18-1-2-19-20(27-18)29(17-3-5-28(19)6-4-17)21(30)26-16-8-15(23)11-25-12-16/h1-2,7-12,17H,3-6H2,(H,26,30)
InChIKeyWEBVVXKKUDRFGD-UHFFFAOYSA-N
XLogP4.35
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(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
(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
(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969173
(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969440
5-(3-fluorophenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974384
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
N-[1-[5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]pyrazin-2-amine
CID 137401011
N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
(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
tert-butyl 5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxylate;5-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene
CID 159661165
N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675904

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cncc(F)c1)N1c2nc(-c3cncc(Cl)c3)ccc2N2CCC1CC2.
What is the InChIKey of 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?
The InChIKey is WEBVVXKKUDRFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c22-14-7-13(9-24-10-14)18-1-2-19-20(27-18)29(17-3-5-28(19)6-4-17)21(30)26-16-8-15(23)11-25-12-16/h1-2,7-12,17H,3-6H2,(H,26,30).
What are the key properties of 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?
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 has a molecular weight of 424.87 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118969363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).