(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C23H26F3N5O6 — CID 147522067

About (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 147522067) has the molecular formula C23H26F3N5O6 and a molecular weight of 525.48 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 147522067
• Molecular Formula: C23H26F3N5O6
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.18
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1
• InChI: InChI=1S/C23H26F3N5O6/c24-23(25,26)19(35)4-3-18(34)16-1-2-17-21(28-16)31(13-6-8-30(17)10-13)22(36)29-20-9-15(5-7-27-20)37-12-14(33)11-32/h1-2,5,7,9,13-14,19,32-33,35H,3-4,6,8,10-12H2,(H,27,29,36)/t13-,14+,19-/m0/s1
• InChIKey: FLJARZYUKYVVMR-KSMMKXTCSA-N
• XLogP: 1.73
• TPSA: 148.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 147522067) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

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

The canonical SMILES for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is O=C(CC[C@H](O)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cc(OC[C@H](O)CO)ccn1)[C@H]1CCN2C1.

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

The InChIKey is FLJARZYUKYVVMR-KSMMKXTCSA-N. The full InChI is InChI=1S/C23H26F3N5O6/c24-23(25,26)19(35)4-3-18(34)16-1-2-17-21(28-16)31(13-6-8-30(17)10-13)22(36)29-20-9-15(5-7-27-20)37-12-14(33)11-32/h1-2,5,7,9,13-14,19,32-33,35H,3-4,6,8,10-12H2,(H,27,29,36)/t13-,14+,19-/m0/s1.

What are the key properties of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 525.48 g/mol, XLogP of 1.73, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(4S)-5,5,5-trifluoro-4-hydroxypentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 147522067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).