(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C21H28F6N4O5 — CID 155827070

IUPAC(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-13-10-18-17(19-11-13)21-7-3-15-16(21)2-6-20(15)12-14-4-8-22-9-5-14;2*3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1
InChIKeyANRDFWWPGUNPKN-SLAHTUFOSA-N
MW530.47 g/mol
LogP3.13
Rot. Bonds3

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

(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827070) has the molecular formula C21H28F6N4O5 and a molecular weight of 530.47 g/mol. Its IUPAC name is (3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-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-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827070
Molecular FormulaC21H28F6N4O5
Molecular Weight530.47 g/mol
Exact Mass530.20
IUPAC Name(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.2C2HF3O2/c1-13-10-18-17(19-11-13)21-7-3-15-16(21)2-6-20(15)12-14-4-8-22-9-5-14;2*3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1
InChIKeyANRDFWWPGUNPKN-SLAHTUFOSA-N
XLogP3.13
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-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-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-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-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155827070) is (3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-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-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-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-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ANRDFWWPGUNPKN-SLAHTUFOSA-N. The full InChI is InChI=1S/C17H26N4O.2C2HF3O2/c1-13-10-18-17(19-11-13)21-7-3-15-16(21)2-6-20(15)12-14-4-8-22-9-5-14;2*3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;2*(H,6,7)/t15-,16+;;/m0../s1.
What are the key properties of (3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.47 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).