(9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C83H85F10N23O12 — CID 159598343

About (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 159598343) has the molecular formula C83H85F10N23O12 and a molecular weight of 1786.72 g/mol. Its IUPAC name is (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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: (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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: 159598343
• Molecular Formula: C83H85F10N23O12
• Molecular Weight: 1786.72 g/mol
• Exact Mass: 1785.66
• IUPAC Name: (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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: Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnc(CC[C@@H](O)CO)cn1)[C@H]1CCN2C1.O=C(CCC(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NCC(F)(F)CO)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C23H21F3N6O3.C22H25F3N6O4.C19H20F2N6O3.C19H19F2N5O2/c1-13-28-11-19(35-13)14-5-8-27-20(10-14)30-22(34)32-15-6-9-31(12-15)17-3-2-16(29-21(17)32)18(33)4-7-23(24,25)26;23-22(24,25)7-5-18(34)16-3-4-17-20(28-16)31(14-6-8-30(17)11-14)21(35)29-19-10-26-13(9-27-19)1-2-15(33)12-32;20-19(21,11-28)10-23-17(29)13-4-5-14-16(24-13)27(12-6-8-26(14)9-12)18(30)25-15-3-1-2-7-22-15;20-16(21)7-6-15(27)13-4-5-14-18(23-13)26(12-8-10-25(14)11-12)19(28)24-17-3-1-2-9-22-17/h2-3,5,8,10-11,15H,4,6-7,9,12H2,1H3,(H,27,30,34);3-4,9-10,14-15,32-33H,1-2,5-8,11-12H2,(H,27,29,35);1-5,7,12,28H,6,8-11H2,(H,23,29)(H,22,25,30);1-5,9,12,16H,6-8,10-11H2,(H,22,24,28)/t15-;14-,15+;2*12-/m0000/s1
• InChIKey: MLDHDEQAPVZDKX-ZANBXZOUSA-N
• XLogP: 11.71
• TPSA: 425.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.72
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 159598343) is (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ccc4N4CC[C@H]3C4)c2)o1.O=C(CCC(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cnc(CC[C@@H](O)CO)cn1)[C@H]1CCN2C1.O=C(CCC(F)F)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(NCC(F)(F)CO)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 MLDHDEQAPVZDKX-ZANBXZOUSA-N. The full InChI is InChI=1S/C23H21F3N6O3.C22H25F3N6O4.C19H20F2N6O3.C19H19F2N5O2/c1-13-28-11-19(35-13)14-5-8-27-20(10-14)30-22(34)32-15-6-9-31(12-15)17-3-2-16(29-21(17)32)18(33)4-7-23(24,25)26;23-22(24,25)7-5-18(34)16-3-4-17-20(28-16)31(14-6-8-30(17)11-14)21(35)29-19-10-26-13(9-27-19)1-2-15(33)12-32;20-19(21,11-28)10-23-17(29)13-4-5-14-16(24-13)27(12-6-8-26(14)9-12)18(30)25-15-3-1-2-7-22-15;20-16(21)7-6-15(27)13-4-5-14-18(23-13)26(12-8-10-25(14)11-12)19(28)24-17-3-1-2-9-22-17/h2-3,5,8,10-11,15H,4,6-7,9,12H2,1H3,(H,27,30,34);3-4,9-10,14-15,32-33H,1-2,5-8,11-12H2,(H,27,29,35);1-5,7,12,28H,6,8-11H2,(H,23,29)(H,22,25,30);1-5,9,12,16H,6-8,10-11H2,(H,22,24,28)/t15-;14-,15+;2*12-/m0000/s1.

What are the key properties of (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 1786.72 g/mol, XLogP of 11.71, 23 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-(4,4-difluorobutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-N-(2,2-difluoro-3-hydroxypropyl)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-N-[5-[(3R)-3,4-dihydroxybutyl]pyrazin-2-yl]-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-(2-methyl-1,3-oxazol-5-yl)-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 159598343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).