3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine

C20H20N2 — CID 170993715

IUPAC3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine
SMILESc1ccc(-c2ccncc2-c2ccn(CC3CCC3)c2)cc1
InChIInChI=1S/C20H20N2/c1-2-7-17(8-3-1)19-9-11-21-13-20(19)18-10-12-22(15-18)14-16-5-4-6-16/h1-3,7-13,15-16H,4-6,14H2
InChIKeyTUALMQZSOXTKIB-UHFFFAOYSA-N
MW288.39 g/mol
LogP5.02
Rot. Bonds4

About 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine

3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine (PubChem CID 170993715) has the molecular formula C20H20N2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine.

Molecular Properties

Compound Name3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine
PubChem CID170993715
Molecular FormulaC20H20N2
Molecular Weight288.39 g/mol
Exact Mass288.16
IUPAC Name3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine
SMILESc1ccc(-c2ccncc2-c2ccn(CC3CCC3)c2)cc1
InChIInChI=1S/C20H20N2/c1-2-7-17(8-3-1)19-9-11-21-13-20(19)18-10-12-22(15-18)14-16-5-4-6-16/h1-3,7-13,15-16H,4-6,14H2
InChIKeyTUALMQZSOXTKIB-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine?
The IUPAC name of 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine (CID 170993715) is 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine.
What is the SMILES notation for 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine?
The canonical SMILES for 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine is c1ccc(-c2ccncc2-c2ccn(CC3CCC3)c2)cc1.
What is the InChIKey of 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine?
The InChIKey is TUALMQZSOXTKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2/c1-2-7-17(8-3-1)19-9-11-21-13-20(19)18-10-12-22(15-18)14-16-5-4-6-16/h1-3,7-13,15-16H,4-6,14H2.
What are the key properties of 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine?
3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine has a molecular weight of 288.39 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclobutylmethyl)pyrrol-3-yl]-4-phenylpyridine is sourced from PubChem (CID 170993715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).