(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N4O4S — CID 127021700

IUPAC(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-11(22)21-14(17(23)19-7-12-2-3-12)6-13-8-20(9-15(13)21)10-16-18-4-5-24-16;3-2(4,5)1(6)7/h4-5,12-15H,2-3,6-10H2,1H3,(H,19,23);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyJUUASYMCCKEIKU-QRWISWEOSA-N
MW462.49 g/mol
LogP1.72
Rot. Bonds5

About (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127021700) has the molecular formula C19H25F3N4O4S and a molecular weight of 462.49 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127021700
Molecular FormulaC19H25F3N4O4S
Molecular Weight462.49 g/mol
Exact Mass462.15
IUPAC Name(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2S.C2HF3O2/c1-11(22)21-14(17(23)19-7-12-2-3-12)6-13-8-20(9-15(13)21)10-16-18-4-5-24-16;3-2(4,5)1(6)7/h4-5,12-15H,2-3,6-10H2,1H3,(H,19,23);(H,6,7)/t13-,14-,15+;/m1./s1
InChIKeyJUUASYMCCKEIKU-QRWISWEOSA-N
XLogP1.72
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127021700) is (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3nccs3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JUUASYMCCKEIKU-QRWISWEOSA-N. The full InChI is InChI=1S/C17H24N4O2S.C2HF3O2/c1-11(22)21-14(17(23)19-7-12-2-3-12)6-13-8-20(9-15(13)21)10-16-18-4-5-24-16;3-2(4,5)1(6)7/h4-5,12-15H,2-3,6-10H2,1H3,(H,19,23);(H,6,7)/t13-,14-,15+;/m1./s1.
What are the key properties of (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.49 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).