(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine

C37H35Br2F6N11O5 — CID 158444058

About (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine

(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine (PubChem CID 158444058) has the molecular formula C37H35Br2F6N11O5 and a molecular weight of 987.55 g/mol. Its IUPAC name is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine.

Molecular Properties

• Compound Name: (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine
• PubChem CID: 158444058
• Molecular Formula: C37H35Br2F6N11O5
• Molecular Weight: 987.55 g/mol
• Exact Mass: 985.11
• IUPAC Name: (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine
• SMILES: NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C19H17BrF3N5O2.C16H14BrN5O3.C2H4F3N/c20-11-4-7-24-16(9-11)26-18(30)28-12-5-8-27(10-12)14-2-1-13(25-17(14)28)15(29)3-6-19(21,22)23;17-9-3-5-18-13(7-9)20-16(25)22-10-4-6-21(8-10)12-2-1-11(15(23)24)19-14(12)22;3-2(4,5)1-6/h1-2,4,7,9,12H,3,5-6,8,10H2,(H,24,26,30);1-3,5,7,10H,4,6,8H2,(H,23,24)(H,18,20,25);1,6H2/t12-;10-;/m00./s1
• InChIKey: HDEAZSLZNALADR-BBLGEKMZSA-N
• XLogP: 7.47
• 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	987.55
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

The IUPAC name of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine (CID 158444058) is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine.

What is the SMILES notation for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

The canonical SMILES for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine is NCC(F)(F)F.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

The InChIKey is HDEAZSLZNALADR-BBLGEKMZSA-N. The full InChI is InChI=1S/C19H17BrF3N5O2.C16H14BrN5O3.C2H4F3N/c20-11-4-7-24-16(9-11)26-18(30)28-12-5-8-27(10-12)14-2-1-13(25-17(14)28)15(29)3-6-19(21,22)23;17-9-3-5-18-13(7-9)20-16(25)22-10-4-6-21(8-10)12-2-1-11(15(23)24)19-14(12)22;3-2(4,5)1-6/h1-2,4,7,9,12H,3,5-6,8,10H2,(H,24,26,30);1-3,5,7,10H,4,6,8H2,(H,23,24)(H,18,20,25);1,6H2/t12-;10-;/m00./s1.

What are the key properties of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine?

(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine has a molecular weight of 987.55 g/mol, XLogP of 7.47, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2,2-trifluoroethanamine is sourced from PubChem (CID 158444058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).