(4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C27H32F3N5O — CID 68575634

IUPAC(4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC(c3ccccc3)C3CN(CC(F)(F)F)C3)CC2C1
InChIInChI=1S/C27H32F3N5O/c1-18-25(19(2)32-17-31-18)26(36)35-14-21-10-33(11-22(21)15-35)9-8-24(20-6-4-3-5-7-20)23-12-34(13-23)16-27(28,29)30/h3-7,10,17,22-24H,8-9,11-16H2,1-2H3
InChIKeyKKTOMTCSHYBBMO-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.03
Rot. Bonds7

About (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 68575634) has the molecular formula C27H32F3N5O and a molecular weight of 499.58 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
PubChem CID68575634
Molecular FormulaC27H32F3N5O
Molecular Weight499.58 g/mol
Exact Mass499.26
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC(c3ccccc3)C3CN(CC(F)(F)F)C3)CC2C1
InChIInChI=1S/C27H32F3N5O/c1-18-25(19(2)32-17-31-18)26(36)35-14-21-10-33(11-22(21)15-35)9-8-24(20-6-4-3-5-7-20)23-12-34(13-23)16-27(28,29)30/h3-7,10,17,22-24H,8-9,11-16H2,1-2H3
InChIKeyKKTOMTCSHYBBMO-UHFFFAOYSA-N
XLogP4.03
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 68575634) is (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC2=CN(CCC(c3ccccc3)C3CN(CC(F)(F)F)C3)CC2C1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The InChIKey is KKTOMTCSHYBBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O/c1-18-25(19(2)32-17-31-18)26(36)35-14-21-10-33(11-22(21)15-35)9-8-24(20-6-4-3-5-7-20)23-12-34(13-23)16-27(28,29)30/h3-7,10,17,22-24H,8-9,11-16H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 499.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[5-[3-phenyl-3-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 68575634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).