(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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

C39H39F8N11O5 — CID 159166584

About (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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 159166584) has the molecular formula C39H39F8N11O5 and a molecular weight of 893.80 g/mol. Its IUPAC name is (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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: 159166584
• Molecular Formula: C39H39F8N11O5
• Molecular Weight: 893.80 g/mol
• Exact Mass: 893.30
• IUPAC Name: (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1
• InChI: InChI=1S/C20H19F4N5O2.C16H14FN5O3.C3H6F3N/c21-12-3-6-17(25-10-12)27-19(31)29-13-7-9-28(11-13)15-5-4-14(26-18(15)29)16(30)2-1-8-20(22,23)24;17-9-1-4-13(18-7-9)20-16(25)22-10-5-6-21(8-10)12-3-2-11(15(23)24)19-14(12)22;4-3(5,6)1-2-7/h3-6,10,13H,1-2,7-9,11H2,(H,25,27,31);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);1-2,7H2/t13-;10-;/m00./s1
• InChIKey: KLDMNSITCWEAOV-GESCAMBHSA-N
• XLogP: 7.00
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.80
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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 159166584) is (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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)Nc1ccc(F)cn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1ccc(F)cn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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 KLDMNSITCWEAOV-GESCAMBHSA-N. The full InChI is InChI=1S/C20H19F4N5O2.C16H14FN5O3.C3H6F3N/c21-12-3-6-17(25-10-12)27-19(31)29-13-7-9-28(11-13)15-5-4-14(26-18(15)29)16(30)2-1-8-20(22,23)24;17-9-1-4-13(18-7-9)20-16(25)22-10-5-6-21(8-10)12-3-2-11(15(23)24)19-14(12)22;4-3(5,6)1-2-7/h3-6,10,13H,1-2,7-9,11H2,(H,25,27,31);1-4,7,10H,5-6,8H2,(H,23,24)(H,18,20,25);1-2,7H2/t13-;10-;/m00./s1.

What are the key properties of (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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 893.80 g/mol, XLogP of 7.00, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(5-fluoro-2-pyridinyl)-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 159166584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).