(9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C21H16F4N6O — CID 118969076

IUPAC(9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncc1F)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H16F4N6O/c22-14-10-26-6-4-16(14)29-20(32)31-13-5-8-30(11-13)17-2-1-15(28-19(17)31)12-3-7-27-18(9-12)21(23,24)25/h1-4,6-7,9-10,13H,5,8,11H2,(H,26,29,32)/t13-/m0/s1
InChIKeyZLVOSXMICBOOHQ-ZDUSSCGKSA-N
MW444.39 g/mol
LogP4.33
Rot. Bonds2

About (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969076) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969076
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name(9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESO=C(Nc1ccncc1F)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C21H16F4N6O/c22-14-10-26-6-4-16(14)29-20(32)31-13-5-8-30(11-13)17-2-1-15(28-19(17)31)12-3-7-27-18(9-12)21(23,24)25/h1-4,6-7,9-10,13H,5,8,11H2,(H,26,29,32)/t13-/m0/s1
InChIKeyZLVOSXMICBOOHQ-ZDUSSCGKSA-N
XLogP4.33
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-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

(9S)-N-(3-fluoro-4-pyridinyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 158190852
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
(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-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyridin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130433459
(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969301
(9S)-5-(2-methyl-4-pyridinyl)-N-(6-propan-2-ylpyrazin-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106992
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(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-(2-tert-butylphenyl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969016
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)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359593
(9S)-5-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121350702

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969076) is (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-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)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(Nc1ccncc1F)N1c2nc(-c3ccnc(C(F)(F)F)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is ZLVOSXMICBOOHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F4N6O/c22-14-10-26-6-4-16(14)29-20(32)31-13-5-8-30(11-13)17-2-1-15(28-19(17)31)12-3-7-27-18(9-12)21(23,24)25/h1-4,6-7,9-10,13H,5,8,11H2,(H,26,29,32)/t13-/m0/s1.
What are the key properties of (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 444.39 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).