(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine

C43H49F6N11O5 — CID 160559705

About (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine

(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine (PubChem CID 160559705) has the molecular formula C43H49F6N11O5 and a molecular weight of 913.92 g/mol. Its IUPAC name is (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine
• PubChem CID: 160559705
• Molecular Formula: C43H49F6N11O5
• Molecular Weight: 913.92 g/mol
• Exact Mass: 913.38
• IUPAC Name: (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine
• SMILES: CC(C)[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.CC(C)[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H24F3N5O2.C16H15N5O3.C5H10F3N/c1-13(2)15(22(23,24)25)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-5-3-4-9-26-19;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-3(2)4(9)5(6,7)8/h3-7,9,13-15H,8,10-12H2,1-2H3,(H,26,28,32);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3-4H,9H2,1-2H3/t14-,15+;10-;4-/m001/s1
• InChIKey: QZDHYUNFQCTUIK-DBKBZIHJSA-N
• XLogP: 7.85
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.92
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine?

The IUPAC name of (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine (CID 160559705) is (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine.

What is the SMILES notation for (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine?

The canonical SMILES for (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine is CC(C)[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.CC(C)[C@@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine?

The InChIKey is QZDHYUNFQCTUIK-DBKBZIHJSA-N. The full InChI is InChI=1S/C22H24F3N5O2.C16H15N5O3.C5H10F3N/c1-13(2)15(22(23,24)25)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-5-3-4-9-26-19;22-15(23)11-4-5-12-14(18-11)21(10-6-8-20(12)9-10)16(24)19-13-3-1-2-7-17-13;1-3(2)4(9)5(6,7)8/h3-7,9,13-15H,8,10-12H2,1-2H3,(H,26,28,32);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);3-4H,9H2,1-2H3/t14-,15+;10-;4-/m001/s1.

What are the key properties of (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine?

(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine has a molecular weight of 913.92 g/mol, XLogP of 7.85, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(2R)-1,1,1-trifluoro-3-methylbutan-2-amine is sourced from PubChem (CID 160559705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).