3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile

C32H32F2N6O — CID 123354271

About 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile

3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile (PubChem CID 123354271) has the molecular formula C32H32F2N6O and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile
• PubChem CID: 123354271
• Molecular Formula: C32H32F2N6O
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile
• SMILES: CCCN(CC)c1cc(Nc2c(C)c(N3CCCCC3=O)nc3cc(F)cc(F)c23)c(-c2cccc(C#N)c2)cn1
• InChI: InChI=1S/C32H32F2N6O/c1-4-12-39(5-2)28-17-26(24(19-36-28)22-10-8-9-21(14-22)18-35)37-31-20(3)32(40-13-7-6-11-29(40)41)38-27-16-23(33)15-25(34)30(27)31/h8-10,14-17,19H,4-7,11-13H2,1-3H3,(H,36,37,38)
• InChIKey: UEGRKIXMGCRLRC-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile?

The IUPAC name of 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile (CID 123354271) is 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile.

What is the SMILES notation for 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile?

The canonical SMILES for 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile is CCCN(CC)c1cc(Nc2c(C)c(N3CCCCC3=O)nc3cc(F)cc(F)c23)c(-c2cccc(C#N)c2)cn1.

What is the InChIKey of 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile?

The InChIKey is UEGRKIXMGCRLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O/c1-4-12-39(5-2)28-17-26(24(19-36-28)22-10-8-9-21(14-22)18-35)37-31-20(3)32(40-13-7-6-11-29(40)41)38-27-16-23(33)15-25(34)30(27)31/h8-10,14-17,19H,4-7,11-13H2,1-3H3,(H,36,37,38).

What are the key properties of 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile?

3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile has a molecular weight of 554.65 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5,7-difluoro-3-methyl-2-(2-oxopiperidin-1-yl)quinolin-4-yl]amino]-6-[ethyl(propyl)amino]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 123354271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).