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

C22H25F3N6O5 — CID 157089287

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

(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 157089287) has the molecular formula C22H25F3N6O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 157089287
• Molecular Formula: C22H25F3N6O5
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.18
• IUPAC Name: (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)6-18(34)16-2-3-17-19(28-16)31(13-4-5-30(17)9-13)21(35)29-20-26-7-15(8-27-20)36-11-14(33)10-32/h2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,27,29,35)/t12-,13-,14+/m0/s1
• InChIKey: LKSABQLBKMECIV-MELADBBJSA-N
• XLogP: 2.01
• TPSA: 141.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 157089287) is (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-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-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@H](O)CO)cn1)[C@H]1CCN2C1)C(F)(F)F.

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

The InChIKey is LKSABQLBKMECIV-MELADBBJSA-N. The full InChI is InChI=1S/C22H25F3N6O5/c1-12(22(23,24)25)6-18(34)16-2-3-17-19(28-16)31(13-4-5-30(17)9-13)21(35)29-20-26-7-15(8-27-20)36-11-14(33)10-32/h2-3,7-8,12-14,32-33H,4-6,9-11H2,1H3,(H,26,27,29,35)/t12-,13-,14+/m0/s1.

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

(9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 510.47 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[5-[(2R)-2,3-dihydroxypropoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 157089287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).