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

C33H29Br2F3N12O5 — CID 161429050

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

(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 161429050) has the molecular formula C33H29Br2F3N12O5 and a molecular weight of 890.48 g/mol. Its IUPAC name is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 161429050
• Molecular Formula: C33H29Br2F3N12O5
• Molecular Weight: 890.48 g/mol
• Exact Mass: 888.07
• IUPAC Name: (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(CCC(F)(F)F)c1ncc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.O=C(O)c1ncc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C18H16BrF3N6O2.C15H13BrN6O3/c19-10-2-5-23-14(7-10)25-17(30)28-11-3-6-27(9-11)12-8-24-15(26-16(12)28)13(29)1-4-18(20,21)22;16-8-1-3-17-11(5-8)19-15(25)22-9-2-4-21(7-9)10-6-18-12(14(23)24)20-13(10)22/h2,5,7-8,11H,1,3-4,6,9H2,(H,23,25,30);1,3,5-6,9H,2,4,7H2,(H,23,24)(H,17,19,25)/t11-;9-/m00/s1
• InChIKey: VXTMICXHMMXQCP-UIAFZIJMSA-N
• XLogP: 5.75
• TPSA: 202.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.48
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 161429050) is (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

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

The canonical SMILES for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(CCC(F)(F)F)c1ncc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.O=C(O)c1ncc2c(n1)N(C(=O)Nc1cc(Br)ccn1)[C@H]1CCN2C1.

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

The InChIKey is VXTMICXHMMXQCP-UIAFZIJMSA-N. The full InChI is InChI=1S/C18H16BrF3N6O2.C15H13BrN6O3/c19-10-2-5-23-14(7-10)25-17(30)28-11-3-6-27(9-11)12-8-24-15(26-16(12)28)13(29)1-4-18(20,21)22;16-8-1-3-17-11(5-8)19-15(25)22-9-2-4-21(7-9)10-6-18-12(14(23)24)20-13(10)22/h2,5,7-8,11H,1,3-4,6,9H2,(H,23,25,30);1,3,5-6,9H,2,4,7H2,(H,23,24)(H,17,19,25)/t11-;9-/m00/s1.

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

(9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 890.48 g/mol, XLogP of 5.75, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(4-bromo-2-pyridinyl)carbamoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-5-carboxylic acid;(9S)-N-(4-bromo-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 161429050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).