Question 1

What is the IUPAC name of 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide?

Accepted Answer

The IUPAC name of 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide (CID 160739526) is 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide.

Question 2

What is the SMILES notation for 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide?

Accepted Answer

The canonical SMILES for 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide is C[n+]1ccccc1Cl.NCC(F)(F)F.O=C(CCC(F)(F)F)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1.O=C(O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1.[I-].

Question 3

What is the InChIKey of 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide?

Accepted Answer

The InChIKey is RYPUQLCLXNXVKA-KEZXCTSTSA-M. The full InChI is InChI=1S/C20H19ClF3N5O2.C17H16ClN5O3.C6H7ClN.C2H4F3N.HI/c21-13-10-14-18(27-17(13)15(30)6-7-20(22,23)24)29(12-4-3-9-28(14)11-12)19(31)26-16-5-1-2-8-25-16;18-11-8-12-15(21-14(11)16(24)25)23(10-4-3-7-22(12)9-10)17(26)20-13-5-1-2-6-19-13;1-8-5-3-2-4-6(8)7;3-2(4,5)1-6;/h1-2,5,8,10,12H,3-4,6-7,9,11H2,(H,25,26,31);1-2,5-6,8,10H,3-4,7,9H2,(H,24,25)(H,19,20,26);2-5H,1H3;1,6H2;1H/q;;+1;;/p-1/t12-;10-;;;/m00.../s1.

Question 4

What are the key properties of 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide?

Accepted Answer

2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide has a molecular weight of 1182.19 g/mol, XLogP of 6.20, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide is sourced from PubChem (CID 160739526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide
PubChem CID	160739526
Molecular Formula	C45H46Cl3F6IN12O5
Molecular Weight	1182.19 g/mol
Exact Mass	1180.17
IUPAC Name	2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide
SMILES	C[n+]1ccccc1Cl.NCC(F)(F)F.O=C(CCC(F)(F)F)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1.O=C(O)c1nc2c(cc1Cl)N1CCC[C@@H](C1)N2C(=O)Nc1ccccn1.[I-]
InChI	InChI=1S/C20H19ClF3N5O2.C17H16ClN5O3.C6H7ClN.C2H4F3N.HI/c21-13-10-14-18(27-17(13)15(30)6-7-20(22,23)24)29(12-4-3-9-28(14)11-12)19(31)26-16-5-1-2-8-25-16;18-11-8-12-15(21-14(11)16(24)25)23(10-4-3-7-22(12)9-10)17(26)20-13-5-1-2-6-19-13;1-8-5-3-2-4-6(8)7;3-2(4,5)1-6;/h1-2,5,8,10,12H,3-4,6-7,9,11H2,(H,25,26,31);1-2,5-6,8,10H,3-4,7,9H2,(H,24,25)(H,19,20,26);2-5H,1H3;1,6H2;1H/q;;+1;;/p-1/t12-;10-;;;/m00.../s1
InChIKey	RYPUQLCLXNXVKA-KEZXCTSTSA-M
XLogP	6.20
TPSA	206.99 Å²
H-Bond Donors	4
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	72
Complexity	—

Rule	Value
MW ≤ 500	1182.19
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

2-chloro-1-methylpyridin-1-ium;(9S)-4-chloro-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-5-carboxylic acid;(9S)-4-chloro-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;2,2,2-trifluoroethanamine;iodide

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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