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

C24H33F9N6O7 — CID 127022350

IUPAC(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1[C@@H](C(=O)NCCN(C)C)C[C@H]2CN(c3ncccn3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N6O.3C2HF3O2/c1-13(2)24-15(17(25)19-8-9-22(3)4)10-14-11-23(12-16(14)24)18-20-6-5-7-21-18;3*3-2(4,5)1(6)7/h5-7,13-16H,8-12H2,1-4H3,(H,19,25);3*(H,6,7)/t14-,15+,16+;;;/m0.../s1
InChIKeyKRHJRMXJUXVNMP-MZTJHPSKSA-N
MW688.54 g/mol
LogP2.34
Rot. Bonds6

About (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-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-propan-2-yl-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 127022350) has the molecular formula C24H33F9N6O7 and a molecular weight of 688.54 g/mol. Its IUPAC name is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-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-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022350
Molecular FormulaC24H33F9N6O7
Molecular Weight688.54 g/mol
Exact Mass688.23
IUPAC Name(2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1[C@@H](C(=O)NCCN(C)C)C[C@H]2CN(c3ncccn3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N6O.3C2HF3O2/c1-13(2)24-15(17(25)19-8-9-22(3)4)10-14-11-23(12-16(14)24)18-20-6-5-7-21-18;3*3-2(4,5)1(6)7/h5-7,13-16H,8-12H2,1-4H3,(H,19,25);3*(H,6,7)/t14-,15+,16+;;;/m0.../s1
InChIKeyKRHJRMXJUXVNMP-MZTJHPSKSA-N
XLogP2.34
TPSA176.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.54
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 127022350) is (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-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-propan-2-yl-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-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is CC(C)N1[C@@H](C(=O)NCCN(C)C)C[C@H]2CN(c3ncccn3)C[C@H]21.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-propan-2-yl-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 KRHJRMXJUXVNMP-MZTJHPSKSA-N. The full InChI is InChI=1S/C18H30N6O.3C2HF3O2/c1-13(2)24-15(17(25)19-8-9-22(3)4)10-14-11-23(12-16(14)24)18-20-6-5-7-21-18;3*3-2(4,5)1(6)7/h5-7,13-16H,8-12H2,1-4H3,(H,19,25);3*(H,6,7)/t14-,15+,16+;;;/m0.../s1.
What are the key properties of (2R,3aS,6aS)-N-[2-(dimethylamino)ethyl]-1-propan-2-yl-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-propan-2-yl-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 688.54 g/mol, XLogP of 2.34, 6 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-propan-2-yl-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 127022350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).