carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C43H43F6N11O8 — CID 157334251

About carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157334251) has the molecular formula C43H43F6N11O8 and a molecular weight of 955.87 g/mol. Its IUPAC name is carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157334251
• Molecular Formula: C43H43F6N11O8
• Molecular Weight: 955.87 g/mol
• Exact Mass: 955.32
• IUPAC Name: carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C=O
• InChI: InChI=1S/C22H23F3N6O4.C20H20F3N5O2.CO2/c23-22(24,25)6-3-17(33)15-1-2-16-19(28-15)31(14-5-9-30(16)12-14)21(35)29-18-11-13(4-7-26-18)20(34)27-8-10-32;1-12-5-8-24-17(10-12)26-19(30)28-13-6-9-27(11-13)15-3-2-14(25-18(15)28)16(29)4-7-20(21,22)23;2-1-3/h1-2,4,7,11,14,32H,3,5-6,8-10,12H2,(H,27,34)(H,26,29,35);2-3,5,8,10,13H,4,6-7,9,11H2,1H3,(H,24,26,30);/t14-;13-;/m00./s1
• InChIKey: BFQMTSQLPWTGEB-MKWOVLMJSA-N
• XLogP: 5.71
• TPSA: 240.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.87
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157334251) is carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C(NCCO)c1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C=O.

What is the InChIKey of carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is BFQMTSQLPWTGEB-MKWOVLMJSA-N. The full InChI is InChI=1S/C22H23F3N6O4.C20H20F3N5O2.CO2/c23-22(24,25)6-3-17(33)15-1-2-16-19(28-15)31(14-5-9-30(16)12-14)21(35)29-18-11-13(4-7-26-18)20(34)27-8-10-32;1-12-5-8-24-17(10-12)26-19(30)28-13-6-9-27(11-13)15-3-2-14(25-18(15)28)16(29)4-7-20(21,22)23;2-1-3/h1-2,4,7,11,14,32H,3,5-6,8-10,12H2,(H,27,34)(H,26,29,35);2-3,5,8,10,13H,4,6-7,9,11H2,1H3,(H,24,26,30);/t14-;13-;/m00./s1.

What are the key properties of carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 955.87 g/mol, XLogP of 5.71, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(9S)-N-[4-(2-hydroxyethylcarbamoyl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(4-methyl-2-pyridinyl)-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157334251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).