1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C18H21F4N7O3 — CID 127023469

About 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023469) has the molecular formula C18H21F4N7O3 and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 127023469
• Molecular Formula: C18H21F4N7O3
• Molecular Weight: 459.40 g/mol
• Exact Mass: 459.16
• IUPAC Name: 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20FN7O.C2HF3O2/c1-11(25)24-14(8-23-10-18-9-21-23)4-12-7-22(3-2-15(12)24)16-19-5-13(17)6-20-16;3-2(4,5)1(6)7/h5-6,9-10,12,14-15H,2-4,7-8H2,1H3;(H,6,7)/t12-,14+,15+;/m1./s1
• InChIKey: OQDDZHVDOQNBNC-WEMUQIOZSA-N
• XLogP: 1.36
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.40
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 127023469) is 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is OQDDZHVDOQNBNC-WEMUQIOZSA-N. The full InChI is InChI=1S/C16H20FN7O.C2HF3O2/c1-11(25)24-14(8-23-10-18-9-21-23)4-12-7-22(3-2-15(12)24)16-19-5-13(17)6-20-16;3-2(4,5)1(6)7/h5-6,9-10,12,14-15H,2-4,7-8H2,1H3;(H,6,7)/t12-,14+,15+;/m1./s1.

What are the key properties of 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 459.40 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).