6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile

C27H31N5O — CID 69445069

About 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile

6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile (PubChem CID 69445069) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile.

Molecular Properties

• Compound Name: 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile
• PubChem CID: 69445069
• Molecular Formula: C27H31N5O
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.25
• IUPAC Name: 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile
• SMILES: Cc1c(-c2coc3ccccc23)c(N2CC[C@H](N(C)C)C2)n2cc(C(C)(C)C)nc2c1C#N
• InChI: InChI=1S/C27H31N5O/c1-17-20(13-28)25-29-23(27(2,3)4)15-32(25)26(31-12-11-18(14-31)30(5)6)24(17)21-16-33-22-10-8-7-9-19(21)22/h7-10,15-16,18H,11-12,14H2,1-6H3/t18-/m0/s1
• InChIKey: QKKNGUYTFKVVGF-SFHVURJKSA-N
• XLogP: 5.37
• TPSA: 60.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile?

The IUPAC name of 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile (CID 69445069) is 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile.

What is the SMILES notation for 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile?

The canonical SMILES for 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile is Cc1c(-c2coc3ccccc23)c(N2CC[C@H](N(C)C)C2)n2cc(C(C)(C)C)nc2c1C#N.

What is the InChIKey of 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile?

The InChIKey is QKKNGUYTFKVVGF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31N5O/c1-17-20(13-28)25-29-23(27(2,3)4)15-32(25)26(31-12-11-18(14-31)30(5)6)24(17)21-16-33-22-10-8-7-9-19(21)22/h7-10,15-16,18H,11-12,14H2,1-6H3/t18-/m0/s1.

What are the key properties of 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile?

6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile has a molecular weight of 441.58 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzofuran-3-yl)-2-tert-butyl-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-7-methylimidazo[1,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 69445069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).