(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine

C41H43Br2F6N11O5 — CID 159828879

About (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine

(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine (PubChem CID 159828879) has the molecular formula C41H43Br2F6N11O5 and a molecular weight of 1043.66 g/mol. Its IUPAC name is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine
• PubChem CID: 159828879
• Molecular Formula: C41H43Br2F6N11O5
• Molecular Weight: 1043.66 g/mol
• Exact Mass: 1041.17
• IUPAC Name: (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine
• SMILES: CC(CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1)C(F)(F)F.CC(N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1
• InChI: InChI=1S/C21H21BrF3N5O2.C17H16BrN5O3.C3H6F3N/c1-12(21(23,24)25)9-17(31)15-4-5-16-19(27-15)30(14-3-2-8-29(16)11-14)20(32)28-18-10-13(22)6-7-26-18;18-10-5-6-19-14(8-10)21-17(26)23-11-2-1-7-22(9-11)13-4-3-12(16(24)25)20-15(13)23;1-2(7)3(4,5)6/h4-7,10,12,14H,2-3,8-9,11H2,1H3,(H,26,28,32);3-6,8,11H,1-2,7,9H2,(H,24,25)(H,19,21,26);2H,7H2,1H3/t12?,14-;11-;/m00./s1
• InChIKey: NNEUQZKZKNAURQ-KYUBQXHXSA-N
• XLogP: 8.89
• TPSA: 203.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.66
LogP ≤ 5	8.89
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[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine?

The IUPAC name of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine (CID 159828879) is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine?

The canonical SMILES for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine is CC(CC(=O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1)C(F)(F)F.CC(N)C(F)(F)F.O=C(O)c1ccc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCCN2C1.

What is the InChIKey of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine?

The InChIKey is NNEUQZKZKNAURQ-KYUBQXHXSA-N. The full InChI is InChI=1S/C21H21BrF3N5O2.C17H16BrN5O3.C3H6F3N/c1-12(21(23,24)25)9-17(31)15-4-5-16-19(27-15)30(14-3-2-8-29(16)11-14)20(32)28-18-10-13(22)6-7-26-18;18-10-5-6-19-14(8-10)21-17(26)23-11-2-1-7-22(9-11)13-4-3-12(16(24)25)20-15(13)23;1-2(7)3(4,5)6/h4-7,10,12,14H,2-3,8-9,11H2,1H3,(H,26,28,32);3-6,8,11H,1-2,7,9H2,(H,24,25)(H,19,21,26);2H,7H2,1H3/t12?,14-;11-;/m00./s1.

What are the key properties of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine?

(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine has a molecular weight of 1043.66 g/mol, XLogP of 8.89, 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[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluoro-3-methylbutanoyl)-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-8-carboxamide;1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 159828879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).