(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C25H25F3N6O4 — CID 135370888

About (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 135370888) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 135370888
• Molecular Formula: C25H25F3N6O4
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.19
• IUPAC Name: (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: O=C(Nc1ccnc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2
• InChI: InChI=1S/C25H25F3N6O4/c26-25(27,28)16-4-1-3-15(9-16)22-30-11-20-23(32-22)34(18-5-2-8-33(20)12-18)24(37)31-17-6-7-29-21(10-17)38-14-19(36)13-35/h1,3-4,6-7,9-11,18-19,35-36H,2,5,8,12-14H2,(H,29,31,37)/t18-,19-/m0/s1
• InChIKey: ZKPPKDBAHGBHGG-OALUTQOASA-N
• XLogP: 3.31
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 135370888) is (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is O=C(Nc1ccnc(OC[C@@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)ncc2N2CCC[C@H]1C2.

What is the InChIKey of (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is ZKPPKDBAHGBHGG-OALUTQOASA-N. The full InChI is InChI=1S/C25H25F3N6O4/c26-25(27,28)16-4-1-3-15(9-16)22-30-11-20-23(32-22)34(18-5-2-8-33(20)12-18)24(37)31-17-6-7-29-21(10-17)38-14-19(36)13-35/h1,3-4,6-7,9-11,18-19,35-36H,2,5,8,12-14H2,(H,29,31,37)/t18-,19-/m0/s1.

What are the key properties of (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 530.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[2-[(2S)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 135370888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).