Question 1

What is the IUPAC name of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

Accepted Answer

The IUPAC name of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 157218242) is 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Question 2

What is the SMILES notation for 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

Accepted Answer

The canonical SMILES for 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is FC(F)(F)[C@@H]1CCCN1c1ccc2c(n1)N[C@H]1CCCN2C1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1.

Question 3

What is the InChIKey of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

Accepted Answer

The InChIKey is ASRCMZJNFPZGAM-DVQZEDMVSA-N. The full InChI is InChI=1S/C21H23F3N6O.C15H19F3N4.C12H8N4O2/c22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;16-15(17,18)12-4-2-8-22(12)13-6-5-11-14(20-13)19-10-3-1-7-21(11)9-10;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);5-6,10,12H,1-4,7-9H2,(H,19,20);1-8H/t14-,16-;10-,12-;/m00./s1.

Question 4

What are the key properties of 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?

Accepted Answer

3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 985.01 g/mol, XLogP of 7.28, 4 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 157218242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID	157218242
Molecular Formula	C48H50F6N14O3
Molecular Weight	985.01 g/mol
Exact Mass	984.41
IUPAC Name	3-pyridin-2-ylpyrido[1,2-a][1,3,5]triazine-2,4-dione;(9S)-N-pyridin-2-yl-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILES	FC(F)(F)[C@@H]1CCCN1c1ccc2c(n1)N[C@H]1CCCN2C1.O=C(Nc1ccccn1)N1c2nc(N3CCC[C@H]3C(F)(F)F)ccc2N2CCC[C@H]1C2.O=c1nc2ccccn2c(=O)n1-c1ccccn1
InChI	InChI=1S/C21H23F3N6O.C15H19F3N4.C12H8N4O2/c22-21(23,24)16-6-4-12-29(16)18-9-8-15-19(27-18)30(14-5-3-11-28(15)13-14)20(31)26-17-7-1-2-10-25-17;16-15(17,18)12-4-2-8-22(12)13-6-5-11-14(20-13)19-10-3-1-7-21(11)9-10;17-11-14-10-6-2-4-8-15(10)12(18)16(11)9-5-1-3-7-13-9/h1-2,7-10,14,16H,3-6,11-13H2,(H,25,26,31);5-6,10,12H,1-4,7-9H2,(H,19,20);1-8H/t14-,16-;10-,12-;/m00./s1
InChIKey	ASRCMZJNFPZGAM-DVQZEDMVSA-N
XLogP	7.28
TPSA	165.26 Å²
H-Bond Donors	2
H-Bond Acceptors	15
Rotatable Bonds	4
Heavy Atoms	71
Complexity	—

Rule	Value
MW ≤ 500	985.01
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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

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

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions