4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile

C29H29F3N6O2S — CID 174167278

About 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile

4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174167278) has the molecular formula C29H29F3N6O2S and a molecular weight of 582.65 g/mol. Its IUPAC name is 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 174167278
• Molecular Formula: C29H29F3N6O2S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.20
• IUPAC Name: 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CN(C)[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3cc4nnn(CC(C)(C)O)c4c(F)c3F)s2)C1
• InChI: InChI=1S/C29H29F3N6O2S/c1-29(2,40)15-38-26-22(34-35-38)11-20(24(31)25(26)32)27-19(16-7-8-17(13-33)21(30)10-16)12-23(41-27)28(39)37-9-5-6-18(14-37)36(3)4/h7-8,10-12,18,40H,5-6,9,14-15H2,1-4H3/t18-/m1/s1
• InChIKey: XAYYEXFYNIFBTC-GOSISDBHSA-N
• XLogP: 5.05
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile (CID 174167278) is 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile is CN(C)[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3cc4nnn(CC(C)(C)O)c4c(F)c3F)s2)C1.

What is the InChIKey of 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is XAYYEXFYNIFBTC-GOSISDBHSA-N. The full InChI is InChI=1S/C29H29F3N6O2S/c1-29(2,40)15-38-26-22(34-35-38)11-20(24(31)25(26)32)27-19(16-7-8-17(13-33)21(30)10-16)12-23(41-27)28(39)37-9-5-6-18(14-37)36(3)4/h7-8,10-12,18,40H,5-6,9,14-15H2,1-4H3/t18-/m1/s1.

What are the key properties of 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile?

4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 582.65 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]-5-[(3R)-3-(dimethylamino)piperidine-1-carbonyl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174167278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).