4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

C30H32FN5O2S — CID 174165933

About 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165933) has the molecular formula C30H32FN5O2S and a molecular weight of 545.68 g/mol. Its IUPAC name is 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• PubChem CID: 174165933
• Molecular Formula: C30H32FN5O2S
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.23
• IUPAC Name: 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
• SMILES: CN(C)C1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc4nn(C(C)(C)CO)cc4c3)s2)C1
• InChI: InChI=1S/C30H32FN5O2S/c1-30(2,18-37)36-16-22-12-20(9-10-26(22)33-36)28-24(19-7-8-21(15-32)25(31)13-19)14-27(39-28)29(38)35-11-5-6-23(17-35)34(3)4/h7-10,12-14,16,23,37H,5-6,11,17-18H2,1-4H3
• InChIKey: NKRWCYBGZCBRKV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 174165933) is 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN(C)C1CCCN(C(=O)c2cc(-c3ccc(C#N)c(F)c3)c(-c3ccc4nn(C(C)(C)CO)cc4c3)s2)C1.

What is the InChIKey of 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

The InChIKey is NKRWCYBGZCBRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O2S/c1-30(2,18-37)36-16-22-12-20(9-10-26(22)33-36)28-24(19-7-8-21(15-32)25(31)13-19)14-27(39-28)29(38)35-11-5-6-23(17-35)34(3)4/h7-10,12-14,16,23,37H,5-6,11,17-18H2,1-4H3.

What are the key properties of 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile?

4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 545.68 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).