(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C17H20F3N3O5S — CID 127022570

IUPAC(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1Cc1cccnc1
InChIInChI=1S/C15H19N3O3S.C2HF3O2/c19-15-14-10-18(22(20,21)13-3-4-13)9-12(14)8-17(15)7-11-2-1-5-16-6-11;3-2(4,5)1(6)7/h1-2,5-6,12-14H,3-4,7-10H2;(H,6,7)/t12-,14+;/m1./s1
InChIKeyVLVJZOVBCCUNDZ-OJMBIDBESA-N
MW435.42 g/mol
LogP1.10
Rot. Bonds4

About (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022570) has the molecular formula C17H20F3N3O5S and a molecular weight of 435.42 g/mol. Its IUPAC name is (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022570
Molecular FormulaC17H20F3N3O5S
Molecular Weight435.42 g/mol
Exact Mass435.11
IUPAC Name(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1Cc1cccnc1
InChIInChI=1S/C15H19N3O3S.C2HF3O2/c19-15-14-10-18(22(20,21)13-3-4-13)9-12(14)8-17(15)7-11-2-1-5-16-6-11;3-2(4,5)1(6)7/h1-2,5-6,12-14H,3-4,7-10H2;(H,6,7)/t12-,14+;/m1./s1
InChIKeyVLVJZOVBCCUNDZ-OJMBIDBESA-N
XLogP1.10
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155853425
8-cyclopropylsulfonyl-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692911
(3aR,7aR)-2-(pyridin-2-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;tris(2,2,2-trifluoroacetic acid)
CID 155837766
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155845922
(5aR,9aS)-8-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695773
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
2-[(5-methylthiophen-2-yl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 118751137
(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825960
2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134073311
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155824655
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022570) is (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1Cc1cccnc1.
What is the InChIKey of (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VLVJZOVBCCUNDZ-OJMBIDBESA-N. The full InChI is InChI=1S/C15H19N3O3S.C2HF3O2/c19-15-14-10-18(22(20,21)13-3-4-13)9-12(14)8-17(15)7-11-2-1-5-16-6-11;3-2(4,5)1(6)7/h1-2,5-6,12-14H,3-4,7-10H2;(H,6,7)/t12-,14+;/m1./s1.
What are the key properties of (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 435.42 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).