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

C39H41F6N11O5 — CID 162141685

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

(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine (PubChem CID 162141685) has the molecular formula C39H41F6N11O5 and a molecular weight of 857.82 g/mol. Its IUPAC name is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 162141685
• Molecular Formula: C39H41F6N11O5
• Molecular Weight: 857.82 g/mol
• Exact Mass: 857.32
• IUPAC Name: (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine
• SMILES: C[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.C[C@H](N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H20F3N5O2.C16H15N5O3.C3H6F3N/c1-12(20(21,22)23)10-16(29)14-5-6-15-18(25-14)28(13-7-9-27(15)11-13)19(30)26-17-4-2-3-8-24-17;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;1-2(7)3(4,5)6/h2-6,8,12-13H,7,9-11H2,1H3,(H,24,26,30);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2H,7H2,1H3/t12-,13+;10-;2-/m100/s1
• InChIKey: ZJZVADDVGMUOFK-AYTJSETFSA-N
• XLogP: 6.58
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.82
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine (CID 162141685) is (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine.

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

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

The InChIKey is ZJZVADDVGMUOFK-AYTJSETFSA-N. The full InChI is InChI=1S/C20H20F3N5O2.C16H15N5O3.C3H6F3N/c1-12(20(21,22)23)10-16(29)14-5-6-15-18(25-14)28(13-7-9-27(15)11-13)19(30)26-17-4-2-3-8-24-17;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;1-2(7)3(4,5)6/h2-6,8,12-13H,7,9-11H2,1H3,(H,24,26,30);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);2H,7H2,1H3/t12-,13+;10-;2-/m100/s1.

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

(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine has a molecular weight of 857.82 g/mol, XLogP of 6.58, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-pyridin-2-yl-5-[(3R)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2S)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 162141685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).