(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione

C52H42Cl2F6N12O3 — CID 158004991

IUPAC(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione
SMILESFC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CCC[C@@H](C2)N3)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1
InChIInChI=1S/C23H19ClF3N5O.C17H15ClF3N3.C12H8N4O2/c24-17-12-18-21(30-20(17)14-5-3-6-15(11-14)23(25,26)27)32(16-7-4-10-31(18)13-16)22(33)29-19-8-1-2-9-28-19;18-13-8-14-16(22-12-5-2-6-24(14)9-12)23-15(13)10-3-1-4-11(7-10)17(19,20)21;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,28,29,33);1,3-4,7-8,12H,2,5-6,9H2,(H,22,23);1-8H/t16-;12-;/m00./s1
InChIKeyFEEJQFLYPZXLBW-DLCSEWCFSA-N
MW1067.88 g/mol
LogP10.89
Rot. Bonds4

About (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione

(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione (PubChem CID 158004991) has the molecular formula C52H42Cl2F6N12O3 and a molecular weight of 1067.88 g/mol. Its IUPAC name is (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione.

Molecular Properties

Compound Name(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione
PubChem CID158004991
Molecular FormulaC52H42Cl2F6N12O3
Molecular Weight1067.88 g/mol
Exact Mass1066.28
IUPAC Name(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione
SMILESFC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CCC[C@@H](C2)N3)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1
InChIInChI=1S/C23H19ClF3N5O.C17H15ClF3N3.C12H8N4O2/c24-17-12-18-21(30-20(17)14-5-3-6-15(11-14)23(25,26)27)32(16-7-4-10-31(18)13-16)22(33)29-19-8-1-2-9-28-19;18-13-8-14-16(22-12-5-2-6-24(14)9-12)23-15(13)10-3-1-4-11(7-10)17(19,20)21;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,28,29,33);1,3-4,7-8,12H,2,5-6,9H2,(H,22,23);1-8H/t16-;12-;/m00./s1
InChIKeyFEEJQFLYPZXLBW-DLCSEWCFSA-N
XLogP10.89
TPSA158.78 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.88
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione with MolForge

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Related Compounds

(9R)-N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86292999
(9R)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293380
(9S)-N-(5-fluoropyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 86293383
N-pyridin-2-yl-5-[5-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 117698286
(9S)-N-(pyridin-2-yl)-2-(5-(trifluoromethyl)pyridin-3-yl)-8,9-dihydro-6H-5,9-methanopyrido[2,3-b][1,4]diazocine-10(7H)-carboxamide
CID 117698814
(9S)-N-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 117706801
(9R)-N-(5-fluoropyridin-3-yl)-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 117706816
(9S)-N-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 117706847
(9S)-N-(pyridin-2-yl)-2-(2-(trifluoromethyl)pyridin-4-yl)-8,9-dihydro-6H-5,9-methano pyrido[2,3-b][1,4]diazocine-10(7H)-carboxamide
CID 118107001
(9S)-N-(pyrazin-2-yl)-2-(2-(trifluoromethyl)pyridin-4-yl)-8,9-dihydro-6H-5,9-methanopyrido[2,3-b][1,4]diazocine-10(7H)-carboxamide
CID 118107055
(9S)-N-(5-fluoropyridin-3-yl)-2-(2-(trifluoromethyl)pyridin-4-yl)-8,9-dihydro-6H-5,9-methanopyrido[2,3-b][1,4]diazocine-10(7H)-carboxamide
CID 118107153
(9S)-N-pyridin-3-yl-5-[2-(trifluoromethyl)pyridin-4-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118125298

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione?
The IUPAC name of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione (CID 158004991) is (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione.
What is the SMILES notation for (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione?
The canonical SMILES for (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione is FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CCC[C@@H](C2)N3)c1.O=C(Nc1ccccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1.
What is the InChIKey of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione?
The InChIKey is FEEJQFLYPZXLBW-DLCSEWCFSA-N. The full InChI is InChI=1S/C23H19ClF3N5O.C17H15ClF3N3.C12H8N4O2/c24-17-12-18-21(30-20(17)14-5-3-6-15(11-14)23(25,26)27)32(16-7-4-10-31(18)13-16)22(33)29-19-8-1-2-9-28-19;18-13-8-14-16(22-12-5-2-6-24(14)9-12)23-15(13)10-3-1-4-11(7-10)17(19,20)21;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,28,29,33);1,3-4,7-8,12H,2,5-6,9H2,(H,22,23);1-8H/t16-;12-;/m00./s1.
What are the key properties of (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione?
(9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione has a molecular weight of 1067.88 g/mol, XLogP of 10.89, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-pyridin-2-yl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene;3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione is sourced from PubChem (CID 158004991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).