2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C20H18FN5OS — CID 118735961

About 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 118735961) has the molecular formula C20H18FN5OS and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• PubChem CID: 118735961
• Molecular Formula: C20H18FN5OS
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.12
• IUPAC Name: 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• SMILES: Cc1cc(C(=O)N2CCc3c(sc(NCc4ccc(F)cc4)c3C#N)C2)n[nH]1
• InChI: InChI=1S/C20H18FN5OS/c1-12-8-17(25-24-12)20(27)26-7-6-15-16(9-22)19(28-18(15)11-26)23-10-13-2-4-14(21)5-3-13/h2-5,8,23H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: FSTOLTCZGBUNAF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The IUPAC name of 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 118735961) is 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is Cc1cc(C(=O)N2CCc3c(sc(NCc4ccc(F)cc4)c3C#N)C2)n[nH]1.

What is the InChIKey of 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The InChIKey is FSTOLTCZGBUNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5OS/c1-12-8-17(25-24-12)20(27)26-7-6-15-16(9-22)19(28-18(15)11-26)23-10-13-2-4-14(21)5-3-13/h2-5,8,23H,6-7,10-11H2,1H3,(H,24,25).

What are the key properties of 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methylamino]-6-(5-methyl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 118735961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).