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

C23H22F3N7O4 — CID 121359414

About (9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-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]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 121359414) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is (9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-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-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 121359414
• Molecular Formula: C23H22F3N7O4
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.17
• IUPAC Name: (9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1nccc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2
• InChI: InChI=1S/C23H22F3N7O4/c24-23(25,26)14-3-1-2-13(8-14)19-28-9-17-20(30-19)33(15-5-7-32(17)10-15)22(36)31-21-27-6-4-18(29-21)37-12-16(35)11-34/h1-4,6,8-9,15-16,34-35H,5,7,10-12H2,(H,27,29,31,36)/t15-,16-/m0/s1
• InChIKey: ANVOJHXZQCBKKS-HOTGVXAUSA-N
• XLogP: 2.32
• TPSA: 136.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-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-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 121359414) is (9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-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-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-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-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is O=C(Nc1nccc(OC[C@@H](O)CO)n1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CC[C@H]1C2.

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

The InChIKey is ANVOJHXZQCBKKS-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H22F3N7O4/c24-23(25,26)14-3-1-2-13(8-14)19-28-9-17-20(30-19)33(15-5-7-32(17)10-15)22(36)31-21-27-6-4-18(29-21)37-12-16(35)11-34/h1-4,6,8-9,15-16,34-35H,5,7,10-12H2,(H,27,29,31,36)/t15-,16-/m0/s1.

What are the key properties of (9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-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]pyrimidin-2-yl]-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 517.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2S)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-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 121359414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).