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

C48H46F6N12O8 — CID 158615037

About (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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 (PubChem CID 158615037) has the molecular formula C48H46F6N12O8 and a molecular weight of 1032.96 g/mol. Its IUPAC name is (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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.

Molecular Properties

• Compound Name: (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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
• PubChem CID: 158615037
• Molecular Formula: C48H46F6N12O8
• Molecular Weight: 1032.96 g/mol
• Exact Mass: 1032.35
• IUPAC Name: (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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
• SMILES: O=C(Nc1cc(OC[C@H](O)CO)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
• InChI: InChI=1S/2C24H23F3N6O4/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(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34/h1-4,6,8-10,16-17,34-35H,5,7,11-13H2,(H,28,30,36);1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36)/t16-,17+;17-,18+/m00/s1
• InChIKey: HXHCELFJJKDDPH-GHCKEORYSA-N
• XLogP: 5.84
• TPSA: 247.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1032.96
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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 (CID 158615037) is (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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.

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

The canonical SMILES for (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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 is O=C(Nc1cc(OC[C@H](O)CO)ccn1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.

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

The InChIKey is HXHCELFJJKDDPH-GHCKEORYSA-N. The full InChI is InChI=1S/2C24H23F3N6O4/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(8-15)21-29-10-19-22(31-21)33(17-5-7-32(19)11-17)23(36)30-16-4-6-28-20(9-16)37-13-18(35)12-34/h1-4,6,8-10,16-17,34-35H,5,7,11-13H2,(H,28,30,36);1-4,6,8-10,17-18,34-35H,5,7,11-13H2,(H,28,30,36)/t16-,17+;17-,18+/m00/s1.

What are the key properties of (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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 has a molecular weight of 1032.96 g/mol, XLogP of 5.84, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-[4-[(2R)-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 is sourced from PubChem (CID 158615037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).