(9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

C43H41F6N11O5 — CID 157267179

About (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine

(9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (PubChem CID 157267179) has the molecular formula C43H41F6N11O5 and a molecular weight of 905.86 g/mol. Its IUPAC name is (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

Molecular Properties

• Compound Name: (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• PubChem CID: 157267179
• Molecular Formula: C43H41F6N11O5
• Molecular Weight: 905.86 g/mol
• Exact Mass: 905.32
• IUPAC Name: (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine
• SMILES: C#Cc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C#Cc1ccnc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)c1.C[C@@H](N)C(F)(F)F
• InChI: InChI=1S/C22H20F3N5O2.C18H15N5O3.C3H6F3N/c1-3-14-6-8-26-19(11-14)28-21(32)30-15-7-9-29(12-15)17-5-4-16(27-20(17)30)18(31)10-13(2)22(23,24)25;1-2-11-5-7-19-15(9-11)21-18(26)23-12-6-8-22(10-12)14-4-3-13(17(24)25)20-16(14)23;1-2(7)3(4,5)6/h1,4-6,8,11,13,15H,7,9-10,12H2,2H3,(H,26,28,32);1,3-5,7,9,12H,6,8,10H2,(H,24,25)(H,19,21,26);2H,7H2,1H3/t13-,15-;12-;2-/m001/s1
• InChIKey: AYCXZCCAKGZMSZ-XZRZGFGZSA-N
• XLogP: 6.54
• 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	905.86
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The IUPAC name of (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine (CID 157267179) is (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine.

What is the SMILES notation for (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The canonical SMILES for (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is C#Cc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.C#Cc1ccnc(NC(=O)N2c3nc(C(=O)O)ccc3N3CC[C@H]2C3)c1.C[C@@H](N)C(F)(F)F.

What is the InChIKey of (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

The InChIKey is AYCXZCCAKGZMSZ-XZRZGFGZSA-N. The full InChI is InChI=1S/C22H20F3N5O2.C18H15N5O3.C3H6F3N/c1-3-14-6-8-26-19(11-14)28-21(32)30-15-7-9-29(12-15)17-5-4-16(27-20(17)30)18(31)10-13(2)22(23,24)25;1-2-11-5-7-19-15(9-11)21-18(26)23-12-6-8-22(10-12)14-4-3-13(17(24)25)20-16(14)23;1-2(7)3(4,5)6/h1,4-6,8,11,13,15H,7,9-10,12H2,2H3,(H,26,28,32);1,3-5,7,9,12H,6,8,10H2,(H,24,25)(H,19,21,26);2H,7H2,1H3/t13-,15-;12-;2-/m001/s1.

What are the key properties of (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine?

(9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine has a molecular weight of 905.86 g/mol, XLogP of 6.54, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-8-[(4-ethynyl-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;(9S)-N-(4-ethynyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(2R)-1,1,1-trifluoropropan-2-amine is sourced from PubChem (CID 157267179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).