2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile

C32H31N3 — CID 44515785

IUPAC2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile
SMILESCC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(NCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C32H31N3/c1-22(2)24-12-15-26(16-13-24)29-19-31(28-17-14-25-10-6-7-11-27(25)18-28)35-32(30(29)20-33)34-21-23-8-4-3-5-9-23/h3-5,8-9,12-19,22H,6-7,10-11,21H2,1-2H3,(H,34,35)
InChIKeyTWBLYHHHGKDKAW-UHFFFAOYSA-N
MW457.62 g/mol
LogP7.90
Rot. Bonds6

About 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile

2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile (PubChem CID 44515785) has the molecular formula C32H31N3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile
PubChem CID44515785
Molecular FormulaC32H31N3
Molecular Weight457.62 g/mol
Exact Mass457.25
IUPAC Name2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile
SMILESCC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(NCc3ccccc3)c2C#N)cc1
InChIInChI=1S/C32H31N3/c1-22(2)24-12-15-26(16-13-24)29-19-31(28-17-14-25-10-6-7-11-27(25)18-28)35-32(30(29)20-33)34-21-23-8-4-3-5-9-23/h3-5,8-9,12-19,22H,6-7,10-11,21H2,1-2H3,(H,34,35)
InChIKeyTWBLYHHHGKDKAW-UHFFFAOYSA-N
XLogP7.90
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile (CID 44515785) is 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile is CC(C)c1ccc(-c2cc(-c3ccc4c(c3)CCCC4)nc(NCc3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile?
The InChIKey is TWBLYHHHGKDKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3/c1-22(2)24-12-15-26(16-13-24)29-19-31(28-17-14-25-10-6-7-11-27(25)18-28)35-32(30(29)20-33)34-21-23-8-4-3-5-9-23/h3-5,8-9,12-19,22H,6-7,10-11,21H2,1-2H3,(H,34,35).
What are the key properties of 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile?
2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile has a molecular weight of 457.62 g/mol, XLogP of 7.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-(4-propan-2-ylphenyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 44515785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).