(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

C22H29F9N6O7 — CID 127022351

IUPAC(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N6O.3C2HF3O2/c1-20(2)8-7-17-15(23)13-9-12-10-22(11-14(12)21(13)3)16-18-5-4-6-19-16;3*3-2(4,5)1(6)7/h4-6,12-14H,7-11H2,1-3H3,(H,17,23);3*(H,6,7)/t12-,13+,14+;;;/m0.../s1
InChIKeyDQKJTZHMZHLTIO-JNFDPCJISA-N
MW660.49 g/mol
LogP1.56
Rot. Bonds5

About (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)

(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022351) has the molecular formula C22H29F9N6O7 and a molecular weight of 660.49 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022351
Molecular FormulaC22H29F9N6O7
Molecular Weight660.49 g/mol
Exact Mass660.20
IUPAC Name(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N6O.3C2HF3O2/c1-20(2)8-7-17-15(23)13-9-12-10-22(11-14(12)21(13)3)16-18-5-4-6-19-16;3*3-2(4,5)1(6)7/h4-6,12-14H,7-11H2,1-3H3,(H,17,23);3*(H,6,7)/t12-,13+,14+;;;/m0.../s1
InChIKeyDQKJTZHMZHLTIO-JNFDPCJISA-N
XLogP1.56
TPSA176.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.49
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 127022351) is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is CN(C)CCNC(=O)[C@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is DQKJTZHMZHLTIO-JNFDPCJISA-N. The full InChI is InChI=1S/C16H26N6O.3C2HF3O2/c1-20(2)8-7-17-15(23)13-9-12-10-22(11-14(12)21(13)3)16-18-5-4-6-19-16;3*3-2(4,5)1(6)7/h4-6,12-14H,7-11H2,1-3H3,(H,17,23);3*(H,6,7)/t12-,13+,14+;;;/m0.../s1.
What are the key properties of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 660.49 g/mol, XLogP of 1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-methyl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).