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

C23H27F3N6O5 — CID 158755030

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

(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 158755030) has the molecular formula C23H27F3N6O5 and a molecular weight of 524.50 g/mol. Its IUPAC name is (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 158755030
• Molecular Formula: C23H27F3N6O5
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.20
• IUPAC Name: (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cccc(OC[C@@H](O)CO)n1)[C@H]1CCCN2C1)C(F)(F)F
• InChI: InChI=1S/C23H27F3N6O5/c1-13(23(24,25)26)8-17(35)20-27-9-16-21(30-20)32(14-4-3-7-31(16)10-14)22(36)29-18-5-2-6-19(28-18)37-12-15(34)11-33/h2,5-6,9,13-15,33-34H,3-4,7-8,10-12H2,1H3,(H,28,29,36)/t13-,14-,15-/m0/s1
• InChIKey: KMLSJPRXDIGAEP-KKUMJFAQSA-N
• XLogP: 2.40
• TPSA: 141.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 158755030) is (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is C[C@@H](CC(=O)c1ncc2c(n1)N(C(=O)Nc1cccc(OC[C@@H](O)CO)n1)[C@H]1CCCN2C1)C(F)(F)F.

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

The InChIKey is KMLSJPRXDIGAEP-KKUMJFAQSA-N. The full InChI is InChI=1S/C23H27F3N6O5/c1-13(23(24,25)26)8-17(35)20-27-9-16-21(30-20)32(14-4-3-7-31(16)10-14)22(36)29-18-5-2-6-19(28-18)37-12-15(34)11-33/h2,5-6,9,13-15,33-34H,3-4,7-8,10-12H2,1H3,(H,28,29,36)/t13-,14-,15-/m0/s1.

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

(9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 524.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[6-[(2S)-2,3-dihydroxypropoxy]-2-pyridinyl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158755030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).