6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile

C18H20N4S — CID 154830528

IUPAC6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESCc1ccc(CN2CCC3CN(c4ccc(C#N)cn4)CC32)s1
InChIInChI=1S/C18H20N4S/c1-13-2-4-16(23-13)11-21-7-6-15-10-22(12-17(15)21)18-5-3-14(8-19)9-20-18/h2-5,9,15,17H,6-7,10-12H2,1H3
InChIKeyKMCBUERIRKGFCH-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.03
Rot. Bonds3

About 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile

6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile (PubChem CID 154830528) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
PubChem CID154830528
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
SMILESCc1ccc(CN2CCC3CN(c4ccc(C#N)cn4)CC32)s1
InChIInChI=1S/C18H20N4S/c1-13-2-4-16(23-13)11-21-7-6-15-10-22(12-17(15)21)18-5-3-14(8-19)9-20-18/h2-5,9,15,17H,6-7,10-12H2,1H3
InChIKeyKMCBUERIRKGFCH-UHFFFAOYSA-N
XLogP3.03
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
CID 71970391
6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
(3aS,6aR)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124812700
6-[1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile
CID 154831318
6-[4-(dimethylamino)piperidin-1-yl]pyridine-3-carbonitrile
CID 43430337
6-(4-propan-2-ylpiperidin-1-yl)pyridine-3-carbonitrile
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6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]pyridine-3-carbonitrile
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6-(3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 112698394
6-(3-morpholin-4-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 175647980
(3aR,6aS)-4-[(5-methylthiophen-2-yl)methyl]-1-(pyridin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459267
6-[4-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 24743685
6-[(3R)-3-[1-(2-phenylethyl)piperidin-4-yl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 95722474

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile (CID 154830528) is 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile is Cc1ccc(CN2CCC3CN(c4ccc(C#N)cn4)CC32)s1.
What is the InChIKey of 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
The InChIKey is KMCBUERIRKGFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-13-2-4-16(23-13)11-21-7-6-15-10-22(12-17(15)21)18-5-3-14(8-19)9-20-18/h2-5,9,15,17H,6-7,10-12H2,1H3.
What are the key properties of 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile?
6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile has a molecular weight of 324.45 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154830528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).