(2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H31F6N5O5 — CID 155834972

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

(2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834972) has the molecular formula C21H31F6N5O5 and a molecular weight of 547.50 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155834972
• Molecular Formula: C21H31F6N5O5
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.22
• IUPAC Name: (2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H29N5O.2C2HF3O2/c1-13(2)22-16(9-21-12-18-11-19-21)7-14-8-20(5-3-17(14)22)15-4-6-23-10-15;2*3-2(4,5)1(6)7/h11-17H,3-10H2,1-2H3;2*(H,6,7)/t14-,15?,16+,17+;;/m1../s1
• InChIKey: VBNUDZXNSRUPAQ-XDAWTNADSA-N
• XLogP: 2.51
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155834972) is (2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is VBNUDZXNSRUPAQ-XDAWTNADSA-N. The full InChI is InChI=1S/C17H29N5O.2C2HF3O2/c1-13(2)22-16(9-21-12-18-11-19-21)7-14-8-20(5-3-17(14)22)15-4-6-23-10-15;2*3-2(4,5)1(6)7/h11-17H,3-10H2,1-2H3;2*(H,6,7)/t14-,15?,16+,17+;;/m1../s1.

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

(2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aR,7aS)-5-(oxolan-3-yl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).