(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile

C19H18N6 — CID 175561345

IUPAC(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1cccc(-c2cnc(N3CC4CCN(C#N)C[C@@H]4C3)nc2)c1
InChIInChI=1S/C19H18N6/c20-7-14-2-1-3-15(6-14)17-8-22-19(23-9-17)25-11-16-4-5-24(13-21)10-18(16)12-25/h1-3,6,8-9,16,18H,4-5,10-12H2/t16?,18-/m1/s1
InChIKeyBMIJTSHRMKGKMO-UHUGOGIASA-N
MW330.39 g/mol
LogP2.25
Rot. Bonds2

About (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile

(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile (PubChem CID 175561345) has the molecular formula C19H18N6 and a molecular weight of 330.39 g/mol. Its IUPAC name is (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile
PubChem CID175561345
Molecular FormulaC19H18N6
Molecular Weight330.39 g/mol
Exact Mass330.16
IUPAC Name(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile
SMILESN#Cc1cccc(-c2cnc(N3CC4CCN(C#N)C[C@@H]4C3)nc2)c1
InChIInChI=1S/C19H18N6/c20-7-14-2-1-3-15(6-14)17-8-22-19(23-9-17)25-11-16-4-5-24(13-21)10-18(16)12-25/h1-3,6,8-9,16,18H,4-5,10-12H2/t16?,18-/m1/s1
InChIKeyBMIJTSHRMKGKMO-UHUGOGIASA-N
XLogP2.25
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile with MolForge

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Related Compounds

1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534755
5-(3-cyanophenyl)-N-[[(3R)-1-cyanopyrrolidin-3-yl]methyl]-1,3,4-oxadiazole-2-carboxamide
CID 129273271
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 43620425
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
3-[3-[(3R)-3-methylpiperazin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102797737
3-[3-(4-aminopiperidin-1-yl)-1H-pyrazol-5-yl]benzonitrile
CID 114697653
2-[4-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 25011858
2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534577
3-[3-[4-(methylamino)piperidin-1-yl]-1H-1,2,4-triazol-5-yl]benzonitrile
CID 102800422
N-(1-cyanopyrrolidin-3-yl)-5-phenylpyrimidine-2-carboxamide
CID 122590469

Frequently Asked Questions

What is the IUPAC name of (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile (CID 175561345) is (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile is N#Cc1cccc(-c2cnc(N3CC4CCN(C#N)C[C@@H]4C3)nc2)c1.
What is the InChIKey of (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile?
The InChIKey is BMIJTSHRMKGKMO-UHUGOGIASA-N. The full InChI is InChI=1S/C19H18N6/c20-7-14-2-1-3-15(6-14)17-8-22-19(23-9-17)25-11-16-4-5-24(13-21)10-18(16)12-25/h1-3,6,8-9,16,18H,4-5,10-12H2/t16?,18-/m1/s1.
What are the key properties of (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile?
(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile has a molecular weight of 330.39 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 175561345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).