(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one

C39H42F6N10O5 — CID 158365232

About (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one

(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one (PubChem CID 158365232) has the molecular formula C39H42F6N10O5 and a molecular weight of 844.82 g/mol. Its IUPAC name is (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one
• PubChem CID: 158365232
• Molecular Formula: C39H42F6N10O5
• Molecular Weight: 844.82 g/mol
• Exact Mass: 844.32
• IUPAC Name: (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one
• SMILES: COc1cc2c(nc1C(=O)CCC(F)(F)F)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.COc1cc2c(nc1C(=O)CCC(F)(F)F)N[C@H]1CCN2C1.Nc1ccccn1
• InChI: InChI=1S/C20H20F3N5O3.C14H16F3N3O2.C5H6N2/c1-31-15-10-13-18(26-17(15)14(29)5-7-20(21,22)23)28(12-6-9-27(13)11-12)19(30)25-16-4-2-3-8-24-16;1-22-11-6-9-13(18-8-3-5-20(9)7-8)19-12(11)10(21)2-4-14(15,16)17;6-5-3-1-2-4-7-5/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,25,30);6,8H,2-5,7H2,1H3,(H,18,19);1-4H,(H2,6,7)/t12-;8-;/m00./s1
• InChIKey: GTYLCRKLSQQMLT-AFWBOVPJSA-N
• XLogP: 6.92
• TPSA: 181.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.82
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one?

The IUPAC name of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one (CID 158365232) is (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one.

What is the SMILES notation for (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one?

The canonical SMILES for (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one is COc1cc2c(nc1C(=O)CCC(F)(F)F)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.COc1cc2c(nc1C(=O)CCC(F)(F)F)N[C@H]1CCN2C1.Nc1ccccn1.

What is the InChIKey of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one?

The InChIKey is GTYLCRKLSQQMLT-AFWBOVPJSA-N. The full InChI is InChI=1S/C20H20F3N5O3.C14H16F3N3O2.C5H6N2/c1-31-15-10-13-18(26-17(15)14(29)5-7-20(21,22)23)28(12-6-9-27(13)11-12)19(30)25-16-4-2-3-8-24-16;1-22-11-6-9-13(18-8-3-5-20(9)7-8)19-12(11)10(21)2-4-14(15,16)17;6-5-3-1-2-4-7-5/h2-4,8,10,12H,5-7,9,11H2,1H3,(H,24,25,30);6,8H,2-5,7H2,1H3,(H,18,19);1-4H,(H2,6,7)/t12-;8-;/m00./s1.

What are the key properties of (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one?

(9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one has a molecular weight of 844.82 g/mol, XLogP of 6.92, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-methoxy-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;pyridin-2-amine;4,4,4-trifluoro-1-[(9S)-4-methoxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-5-yl]butan-1-one is sourced from PubChem (CID 158365232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).