(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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine

C39H41F6N11O5 — CID 157455162

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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine (PubChem CID 157455162) 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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine
• PubChem CID: 157455162
• 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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine
• SMILES: NCCC(F)(F)F.O=C(CCCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H20F3N5O2.C16H15N5O3.C3H6F3N/c21-20(22,23)9-3-4-16(29)14-6-7-15-18(25-14)28(13-8-11-27(15)12-13)19(30)26-17-5-1-2-10-24-17;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;4-3(5,6)1-2-7/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,24,26,30);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);1-2,7H2/t13-;10-;/m00./s1
• InChIKey: BTGOEPKBIONXSK-GESCAMBHSA-N
• XLogP: 6.73
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.82
LogP ≤ 5	6.73
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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine (CID 157455162) 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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine is NCCC(F)(F)F.O=C(CCCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine?

The InChIKey is BTGOEPKBIONXSK-GESCAMBHSA-N. The full InChI is InChI=1S/C20H20F3N5O2.C16H15N5O3.C3H6F3N/c21-20(22,23)9-3-4-16(29)14-6-7-15-18(25-14)28(13-8-11-27(15)12-13)19(30)26-17-5-1-2-10-24-17;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;4-3(5,6)1-2-7/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,24,26,30);1-5,7,10H,6,8-9H2,(H,22,23)(H,17,19,24);1-2,7H2/t13-;10-;/m00./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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine has a molecular weight of 857.82 g/mol, XLogP of 6.73, 8 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-(5,5,5-trifluoropentanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 157455162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).