(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H21F7N6O4 — CID 155823437

IUPAC(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19FN6.2C2HF3O2/c1-20-9-11(6-19-20)10-21-4-2-14-13(21)3-5-22(14)15-17-7-12(16)8-18-15;2*3-2(4,5)1(6)7/h6-9,13-14H,2-5,10H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyBTGIMRFINIYNRW-WICJZZOFSA-N
MW530.40 g/mol
LogP2.47
Rot. Bonds3

About (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823437) has the molecular formula C19H21F7N6O4 and a molecular weight of 530.40 g/mol. Its IUPAC name is (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823437
Molecular FormulaC19H21F7N6O4
Molecular Weight530.40 g/mol
Exact Mass530.15
IUPAC Name(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19FN6.2C2HF3O2/c1-20-9-11(6-19-20)10-21-4-2-14-13(21)3-5-22(14)15-17-7-12(16)8-18-15;2*3-2(4,5)1(6)7/h6-9,13-14H,2-5,10H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyBTGIMRFINIYNRW-WICJZZOFSA-N
XLogP2.47
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155823437) is (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BTGIMRFINIYNRW-WICJZZOFSA-N. The full InChI is InChI=1S/C15H19FN6.2C2HF3O2/c1-20-9-11(6-19-20)10-21-4-2-14-13(21)3-5-22(14)15-17-7-12(16)8-18-15;2*3-2(4,5)1(6)7/h6-9,13-14H,2-5,10H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1.
What are the key properties of (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).