(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H23F6N5O5 — CID 155847198

IUPAC(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc([C@@H]2C[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.2C2HF3O2/c1-12-20-19(23-22-12)17-8-14-9-24(11-18(14)25-17)10-15-7-6-13-4-2-3-5-16(13)21-15;2*3-2(4,5)1(6)7/h2-7,14,17-18H,8-11H2,1H3,(H,20,22,23);2*(H,6,7)/t14-,17-,18+;;/m0../s1
InChIKeyKBTDIYBCMRSEJA-VAYSUXKISA-N
MW563.46 g/mol
LogP3.89
Rot. Bonds3

About (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847198) has the molecular formula C23H23F6N5O5 and a molecular weight of 563.46 g/mol. Its IUPAC name is (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847198
Molecular FormulaC23H23F6N5O5
Molecular Weight563.46 g/mol
Exact Mass563.16
IUPAC Name(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc([C@@H]2C[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21N5O.2C2HF3O2/c1-12-20-19(23-22-12)17-8-14-9-24(11-18(14)25-17)10-15-7-6-13-4-2-3-5-16(13)21-15;2*3-2(4,5)1(6)7/h2-7,14,17-18H,8-11H2,1H3,(H,20,22,23);2*(H,6,7)/t14-,17-,18+;;/m0../s1
InChIKeyKBTDIYBCMRSEJA-VAYSUXKISA-N
XLogP3.89
TPSA141.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155847198) is (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1nc([C@@H]2C[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3O2)n[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KBTDIYBCMRSEJA-VAYSUXKISA-N. The full InChI is InChI=1S/C19H21N5O.2C2HF3O2/c1-12-20-19(23-22-12)17-8-14-9-24(11-18(14)25-17)10-15-7-6-13-4-2-3-5-16(13)21-15;2*3-2(4,5)1(6)7/h2-7,14,17-18H,8-11H2,1H3,(H,20,22,23);2*(H,6,7)/t14-,17-,18+;;/m0../s1.
What are the key properties of (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 563.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(quinolin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).