(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C71H68F9N19O12 — CID 159208486

About (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 159208486) has the molecular formula C71H68F9N19O12 and a molecular weight of 1550.43 g/mol. Its IUPAC name is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 159208486
• Molecular Formula: C71H68F9N19O12
• Molecular Weight: 1550.43 g/mol
• Exact Mass: 1549.52
• IUPAC Name: (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1cc(OC[C@@H](O)CO)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
• InChI: InChI=1S/2C24H23F3N6O4.C23H22F3N7O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(16-5-7-32(19)11-16)23(36)30-20-9-18(4-6-28-20)37-13-17(35)12-34;25-24(26,27)15-3-1-2-14(6-15)21-29-10-20-22(31-21)33(17-4-5-32(20)11-17)23(36)30-16-7-19(9-28-8-16)37-13-18(35)12-34;24-23(25,26)14-3-1-2-13(6-14)20-28-7-17-21(31-20)33(15-4-5-32(17)10-15)22(36)30-18-8-27-9-19(29-18)37-12-16(35)11-34/h1-4,6,8-10,16-17,34-35H,5,7,11-13H2,(H,28,30,36);1-3,6-10,17-18,34-35H,4-5,11-13H2,(H,30,36);1-3,6-9,15-16,34-35H,4-5,10-12H2,(H,29,30,36)/t16-,17-;17-,18+;15-,16+/m000/s1
• InChIKey: KQEMLTVBOXQFAS-IZEAHGMWSA-N
• XLogP: 8.16
• TPSA: 384.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.43
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 159208486) is (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1cc(OC[C@@H](O)CO)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

The InChIKey is KQEMLTVBOXQFAS-IZEAHGMWSA-N. The full InChI is InChI=1S/2C24H23F3N6O4.C23H22F3N7O4/c25-24(26,27)15-3-1-2-14(8-15)21-29-10-19-22(31-21)33(16-5-7-32(19)11-16)23(36)30-20-9-18(4-6-28-20)37-13-17(35)12-34;25-24(26,27)15-3-1-2-14(6-15)21-29-10-20-22(31-21)33(17-4-5-32(20)11-17)23(36)30-16-7-19(9-28-8-16)37-13-18(35)12-34;24-23(25,26)14-3-1-2-13(6-14)20-28-7-17-21(31-20)33(15-4-5-32(17)10-15)22(36)30-18-8-27-9-19(29-18)37-12-16(35)11-34/h1-4,6,8-10,16-17,34-35H,5,7,11-13H2,(H,28,30,36);1-3,6-10,17-18,34-35H,4-5,11-13H2,(H,30,36);1-3,6-9,15-16,34-35H,4-5,10-12H2,(H,29,30,36)/t16-,17-;17-,18+;15-,16+/m000/s1.

What are the key properties of (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?

(9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 1550.43 g/mol, XLogP of 8.16, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrazin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 159208486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).