(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O6 — CID 155827161

IUPAC(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2C[C@@H]3[C@@H](C(=O)NCc4ccccn4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.2C2HF3O2/c1-22-8-13(6-21-22)9-23-10-15-16(12-25-17(15)11-23)18(24)20-7-14-4-2-3-5-19-14;2*3-2(4,5)1(6)7/h2-6,8,15-17H,7,9-12H2,1H3,(H,20,24);2*(H,6,7)/t15-,16+,17-;;/m1../s1
InChIKeySXERYHRRSZNFTQ-VVEZYYRQSA-N
MW569.46 g/mol
LogP1.84
Rot. Bonds5

About (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827161) has the molecular formula C22H25F6N5O6 and a molecular weight of 569.46 g/mol. Its IUPAC name is (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827161
Molecular FormulaC22H25F6N5O6
Molecular Weight569.46 g/mol
Exact Mass569.17
IUPAC Name(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2C[C@@H]3[C@@H](C(=O)NCc4ccccn4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N5O2.2C2HF3O2/c1-22-8-13(6-21-22)9-23-10-15-16(12-25-17(15)11-23)18(24)20-7-14-4-2-3-5-19-14;2*3-2(4,5)1(6)7/h2-6,8,15-17H,7,9-12H2,1H3,(H,20,24);2*(H,6,7)/t15-,16+,17-;;/m1../s1
InChIKeySXERYHRRSZNFTQ-VVEZYYRQSA-N
XLogP1.84
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155827161) is (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2C[C@@H]3[C@@H](C(=O)NCc4ccccn4)CO[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SXERYHRRSZNFTQ-VVEZYYRQSA-N. The full InChI is InChI=1S/C18H23N5O2.2C2HF3O2/c1-22-8-13(6-21-22)9-23-10-15-16(12-25-17(15)11-23)18(24)20-7-14-4-2-3-5-19-14;2*3-2(4,5)1(6)7/h2-6,8,15-17H,7,9-12H2,1H3,(H,20,24);2*(H,6,7)/t15-,16+,17-;;/m1../s1.
What are the key properties of (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-N-(pyridin-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).