(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C19H25F6N5O5 — CID 127023555

IUPAC(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O.2C2HF3O2/c1-10(2)20-12(14(21)16-3)7-11-8-19(9-13(11)20)15-17-5-4-6-18-15;2*3-2(4,5)1(6)7/h4-6,10-13H,7-9H2,1-3H3,(H,16,21);2*(H,6,7)/t11-,12-,13+;;/m0../s1
InChIKeyMFHMXFBVFJZZEQ-SIPKHNMSSA-N
MW517.43 g/mol
LogP1.78
Rot. Bonds3

About (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023555) has the molecular formula C19H25F6N5O5 and a molecular weight of 517.43 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023555
Molecular FormulaC19H25F6N5O5
Molecular Weight517.43 g/mol
Exact Mass517.18
IUPAC Name(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O.2C2HF3O2/c1-10(2)20-12(14(21)16-3)7-11-8-19(9-13(11)20)15-17-5-4-6-18-15;2*3-2(4,5)1(6)7/h4-6,10-13H,7-9H2,1-3H3,(H,16,21);2*(H,6,7)/t11-,12-,13+;;/m0../s1
InChIKeyMFHMXFBVFJZZEQ-SIPKHNMSSA-N
XLogP1.78
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023555) is (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MFHMXFBVFJZZEQ-SIPKHNMSSA-N. The full InChI is InChI=1S/C15H23N5O.2C2HF3O2/c1-10(2)20-12(14(21)16-3)7-11-8-19(9-13(11)20)15-17-5-4-6-18-15;2*3-2(4,5)1(6)7/h4-6,10-13H,7-9H2,1-3H3,(H,16,21);2*(H,6,7)/t11-,12-,13+;;/m0../s1.
What are the key properties of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 517.43 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N-methyl-1-propan-2-yl-5-pyrimidin-2-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).