(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C18H19F4N5O2 — CID 155853613

IUPAC(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2C[C@H]3CN(Cc4ccccn4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5.C2HF3O2/c17-14-5-19-16(20-6-14)22-9-12-7-21(8-13(12)10-22)11-15-3-1-2-4-18-15;3-2(4,5)1(6)7/h1-6,12-13H,7-11H2;(H,6,7)/t12-,13+;
InChIKeyFZCFBEQHESUWOQ-OEEJBDNKSA-N
MW413.38 g/mol
LogP2.21
Rot. Bonds3

About (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155853613) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155853613
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC Name(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2C[C@H]3CN(Cc4ccccn4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18FN5.C2HF3O2/c17-14-5-19-16(20-6-14)22-9-12-7-21(8-13(12)10-22)11-15-3-1-2-4-18-15;3-2(4,5)1(6)7/h1-6,12-13H,7-11H2;(H,6,7)/t12-,13+;
InChIKeyFZCFBEQHESUWOQ-OEEJBDNKSA-N
XLogP2.21
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(pyridin-2-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155826948
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97452966
5-ethylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171697294
5-cyclopropylsulfonyl-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686094
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155826919
5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829161
(3aS,6aR)-2-(pyridin-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171686121
4-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697207
2-methyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155845880
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
3,5-dimethyl-4-[[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171688693
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171696584

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155853613) is (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Fc1cnc(N2C[C@H]3CN(Cc4ccccn4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is FZCFBEQHESUWOQ-OEEJBDNKSA-N. The full InChI is InChI=1S/C16H18FN5.C2HF3O2/c17-14-5-19-16(20-6-14)22-9-12-7-21(8-13(12)10-22)11-15-3-1-2-4-18-15;3-2(4,5)1(6)7/h1-6,12-13H,7-11H2;(H,6,7)/t12-,13+;.
What are the key properties of (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 413.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).