(3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole

C11H13F3N4 — CID 171099993

IUPAC(3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
SMILESFC(F)(F)c1cnc(N2CC[C@H]3NCC[C@H]32)nc1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8/h5-6,8-9,15H,1-4H2/t8-,9-/m1/s1
InChIKeyNDNSCCRUFWLZNH-RKDXNWHRSA-N
MW258.25 g/mol
LogP1.44
Rot. Bonds1

About (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole

(3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole (PubChem CID 171099993) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
PubChem CID171099993
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name(3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole
SMILESFC(F)(F)c1cnc(N2CC[C@H]3NCC[C@H]32)nc1
InChIInChI=1S/C11H13F3N4/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8/h5-6,8-9,15H,1-4H2/t8-,9-/m1/s1
InChIKeyNDNSCCRUFWLZNH-RKDXNWHRSA-N
XLogP1.44
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

(3aR,7aR)-1-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine
CID 171100046
3-chloro-2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)-5-(trifluoromethyl)pyridine
CID 62274622
2-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 167442340
2-(2-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 175390349
(3aR,6aR)-4-(2-propoxyethylsulfanyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 171100027
(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 66757969
2-[5-[(2S)-pyrrolidin-2-yl]oxolan-2-yl]-1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;hydrochloride
CID 146218643
2-[(2S)-1,2,3,4-tetrahydroquinolin-2-yl]-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 175596343
(4aR,8aR)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100689550
(3aR,7aR)-4-(6-chloro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 87137560
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 140700456
3-methoxy-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-2-one
CID 156733403

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole (CID 171099993) is (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole is FC(F)(F)c1cnc(N2CC[C@H]3NCC[C@H]32)nc1.
What is the InChIKey of (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
The InChIKey is NDNSCCRUFWLZNH-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13F3N4/c12-11(13,14)7-5-16-10(17-6-7)18-4-2-8-9(18)1-3-15-8/h5-6,8-9,15H,1-4H2/t8-,9-/m1/s1.
What are the key properties of (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole?
(3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole has a molecular weight of 258.25 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 171099993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).