(9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C79H85F3N26O12 — CID 157396161

About (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-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-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 157396161) has the molecular formula C79H85F3N26O12 and a molecular weight of 1647.71 g/mol. Its IUPAC name is (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 157396161
• Molecular Formula: C79H85F3N26O12
• Molecular Weight: 1647.71 g/mol
• Exact Mass: 1646.68
• IUPAC Name: (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: CN(C)C(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CN(C)C(=O)c1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(CCc1nn[nH]n1)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@H](O)CO)c1)[C@H]1CCN2C1
• InChI: InChI=1S/C23H26N8O5.C22H23F3N6O3.C18H20N6O2.C16H16N6O2/c32-12-16(33)13-36-17-3-1-2-14(10-17)24-23(35)31-15-8-9-30(11-15)19-5-4-18(25-22(19)31)20(34)6-7-21-26-28-29-27-21;1-29(2)20(33)13-6-9-26-18(11-13)28-21(34)31-14-7-10-30(12-14)16-4-3-15(27-19(16)31)17(32)5-8-22(23,24)25;1-22(2)17(25)13-6-7-14-16(20-13)24(12-8-10-23(14)11-12)18(26)21-15-5-3-4-9-19-15;17-14(23)11-4-5-12-15(19-11)22(10-6-8-21(12)9-10)16(24)20-13-3-1-2-7-18-13/h1-5,10,15-16,32-33H,6-9,11-13H2,(H,24,35)(H,26,27,28,29);3-4,6,9,11,14H,5,7-8,10,12H2,1-2H3,(H,26,28,34);3-7,9,12H,8,10-11H2,1-2H3,(H,19,21,26);1-5,7,10H,6,8-9H2,(H2,17,23)(H,18,20,24)/t15-,16+;14-;12-;10-/m0000/s1
• InChIKey: BMPCGRQLAAADSD-MGOYRTEKSA-N
• XLogP: 7.12
• TPSA: 454.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1647.71
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 157396161) is (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is CN(C)C(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CN(C)C(=O)c1ccnc(NC(=O)N2c3nc(C(=O)CCC(F)(F)F)ccc3N3CC[C@H]2C3)c1.NC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.O=C(CCc1nn[nH]n1)c1ccc2c(n1)N(C(=O)Nc1cccc(OC[C@H](O)CO)c1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is BMPCGRQLAAADSD-MGOYRTEKSA-N. The full InChI is InChI=1S/C23H26N8O5.C22H23F3N6O3.C18H20N6O2.C16H16N6O2/c32-12-16(33)13-36-17-3-1-2-14(10-17)24-23(35)31-15-8-9-30(11-15)19-5-4-18(25-22(19)31)20(34)6-7-21-26-28-29-27-21;1-29(2)20(33)13-6-9-26-18(11-13)28-21(34)31-14-7-10-30(12-14)16-4-3-15(27-19(16)31)17(32)5-8-22(23,24)25;1-22(2)17(25)13-6-7-14-16(20-13)24(12-8-10-23(14)11-12)18(26)21-15-5-3-4-9-19-15;17-14(23)11-4-5-12-15(19-11)22(10-6-8-21(12)9-10)16(24)20-13-3-1-2-7-18-13/h1-5,10,15-16,32-33H,6-9,11-13H2,(H,24,35)(H,26,27,28,29);3-4,6,9,11,14H,5,7-8,10,12H2,1-2H3,(H,26,28,34);3-7,9,12H,8,10-11H2,1-2H3,(H,19,21,26);1-5,7,10H,6,8-9H2,(H2,17,23)(H,18,20,24)/t15-,16+;14-;12-;10-/m0000/s1.

What are the key properties of (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-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-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1647.71 g/mol, XLogP of 7.12, 18 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[3-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-[3-(2H-tetrazol-5-yl)propanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-[4-(dimethylcarbamoyl)-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-N,5-N-dimethyl-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide;(9S)-8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 157396161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).