(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 155852328

IUPAC(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@H]3[C@H](CCN3CC3CCCC3)O2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-13-9-21-15(10-20-13)11-22-19(24)18-8-16-17(25-18)6-7-23(16)12-14-4-2-3-5-14;3-2(4,5)1(6)7/h9-10,14,16-18H,2-8,11-12H2,1H3,(H,22,24);(H,6,7)/t16-,17-,18-;/m0./s1
InChIKeyUONXSAZNNCMGHO-UVJOBNTFSA-N
MW458.48 g/mol
LogP2.46
Rot. Bonds5

About (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155852328) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155852328
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cnc(CNC(=O)[C@@H]2C[C@H]3[C@H](CCN3CC3CCCC3)O2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-13-9-21-15(10-20-13)11-22-19(24)18-8-16-17(25-18)6-7-23(16)12-14-4-2-3-5-14;3-2(4,5)1(6)7/h9-10,14,16-18H,2-8,11-12H2,1H3,(H,22,24);(H,6,7)/t16-,17-,18-;/m0./s1
InChIKeyUONXSAZNNCMGHO-UVJOBNTFSA-N
XLogP2.46
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155852328) is (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cnc(CNC(=O)[C@@H]2C[C@H]3[C@H](CCN3CC3CCCC3)O2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UONXSAZNNCMGHO-UVJOBNTFSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c1-13-9-21-15(10-20-13)11-22-19(24)18-8-16-17(25-18)6-7-23(16)12-14-4-2-3-5-14;3-2(4,5)1(6)7/h9-10,14,16-18H,2-8,11-12H2,1H3,(H,22,24);(H,6,7)/t16-,17-,18-;/m0./s1.
What are the key properties of (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-4-(cyclopentylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).