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

C23H25F4N5O5 — CID 146812270

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

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 146812270) has the molecular formula C23H25F4N5O5 and a molecular weight of 527.48 g/mol. Its IUPAC name is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• PubChem CID: 146812270
• Molecular Formula: C23H25F4N5O5
• Molecular Weight: 527.48 g/mol
• Exact Mass: 527.18
• IUPAC Name: (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1nc2c(cc1F)N1CC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C(F)(F)F
• InChI: InChI=1S/C23H25F4N5O5/c1-12(23(25,26)27)6-18(35)20-16(24)8-17-21(30-20)32(13-3-5-31(17)9-13)22(36)29-19-7-15(2-4-28-19)37-11-14(34)10-33/h2,4,7-8,12-14,33-34H,3,5-6,9-11H2,1H3,(H,28,29,36)/t12-,13-,14+/m0/s1
• InChIKey: SAJRGYCUODAQFF-MELADBBJSA-N
• XLogP: 2.75
• TPSA: 128.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.48
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 146812270) is (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

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

The canonical SMILES for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is C[C@@H](CC(=O)c1nc2c(cc1F)N1CC[C@@H](C1)N2C(=O)Nc1cc(OC[C@H](O)CO)ccn1)C(F)(F)F.

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

The InChIKey is SAJRGYCUODAQFF-MELADBBJSA-N. The full InChI is InChI=1S/C23H25F4N5O5/c1-12(23(25,26)27)6-18(35)20-16(24)8-17-21(30-20)32(13-3-5-31(17)9-13)22(36)29-19-7-15(2-4-28-19)37-11-14(34)10-33/h2,4,7-8,12-14,33-34H,3,5-6,9-11H2,1H3,(H,28,29,36)/t12-,13-,14+/m0/s1.

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

(9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 527.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-[(2R)-2,3-dihydroxypropoxy]-2-pyridinyl]-4-fluoro-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 146812270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).