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

C19H27F3N4O3 — CID 171694355

IUPAC(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.C2HF3O2/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;3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyQCQPESSTPSGMFP-IDVLALEDSA-N
MW416.44 g/mol
LogP2.50
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171694355) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 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;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;2,2,2-trifluoroacetic acid
PubChem CID171694355
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name(3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O.C2HF3O2/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;3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyQCQPESSTPSGMFP-IDVLALEDSA-N
XLogP2.50
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-Methyl-2-(5-methylpyrimidin-2-yl)-2,6-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742198
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127021817
1-[(3aR,6aR)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-3-(3,3-dimethylbutoxy)propan-1-one
CID 174316592
(3aS,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777189
(3aS,6aS)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777190
(3aR,6aR)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124231771
(3aR,6aS)-4-(5-fluoropyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124231772
3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
CID 128994666
(3S)-3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
CID 129536947
(3R)-3-[2-[[(2S,4S)-4-fluoro-1-(pyrimidin-5-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]ethyl]oxolan-2-one
CID 129536953
(3aR,6aS)-1-(cyclopropylmethyl)-4-(5-ethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823548
(3aR,6aS)-2-(oxan-4-ylmethyl)-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824921

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;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;2,2,2-trifluoroacetic acid (CID 171694355) is (3aR,6aS)-4-(5-methylpyrimidin-2-yl)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;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;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;2,2,2-trifluoroacetic acid is Cc1cnc(N2CC[C@H]3[C@H]2CCN3CC2CCOCC2)nc1.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;2,2,2-trifluoroacetic acid?
The InChIKey is QCQPESSTPSGMFP-IDVLALEDSA-N. The full InChI is InChI=1S/C17H26N4O.C2HF3O2/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;3-2(4,5)1(6)7/h10-11,14-16H,2-9,12H2,1H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).