2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile

C33H27N7O2 — CID 159164135

IUPAC2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(C5=NCCN5)c(OC)n4)c3C#N)c2C#N)ccc1C1=NCCC1
InChIInChI=1S/C33H27N7O2/c1-41-32-24(28-10-5-15-36-28)11-13-29(39-32)22-8-3-6-20(26(22)18-34)21-7-4-9-23(27(21)19-35)30-14-12-25(33(40-30)42-2)31-37-16-17-38-31/h3-4,6-9,11-14H,5,10,15-17H2,1-2H3,(H,37,38)
InChIKeyKKVZROVIRZMTDZ-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.17
Rot. Bonds7

About 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile

2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile (PubChem CID 159164135) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile
PubChem CID159164135
Molecular FormulaC33H27N7O2
Molecular Weight553.63 g/mol
Exact Mass553.22
IUPAC Name2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(C5=NCCN5)c(OC)n4)c3C#N)c2C#N)ccc1C1=NCCC1
InChIInChI=1S/C33H27N7O2/c1-41-32-24(28-10-5-15-36-28)11-13-29(39-32)22-8-3-6-20(26(22)18-34)21-7-4-9-23(27(21)19-35)30-14-12-25(33(40-30)42-2)31-37-16-17-38-31/h3-4,6-9,11-14H,5,10,15-17H2,1-2H3,(H,37,38)
InChIKeyKKVZROVIRZMTDZ-UHFFFAOYSA-N
XLogP5.17
TPSA128.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile (CID 159164135) is 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile is COc1nc(-c2cccc(-c3cccc(-c4ccc(C5=NCCN5)c(OC)n4)c3C#N)c2C#N)ccc1C1=NCCC1.
What is the InChIKey of 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile?
The InChIKey is KKVZROVIRZMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O2/c1-41-32-24(28-10-5-15-36-28)11-13-29(39-32)22-8-3-6-20(26(22)18-34)21-7-4-9-23(27(21)19-35)30-14-12-25(33(40-30)42-2)31-37-16-17-38-31/h3-4,6-9,11-14H,5,10,15-17H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile?
2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile has a molecular weight of 553.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]-6-[5-(3,4-dihydro-2H-pyrrol-5-yl)-6-methoxy-2-pyridinyl]benzonitrile is sourced from PubChem (CID 159164135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).