N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide

C22H20FN5O2S — CID 118735951

About N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide

N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide (PubChem CID 118735951) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide
• PubChem CID: 118735951
• Molecular Formula: C22H20FN5O2S
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.13
• IUPAC Name: N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide
• SMILES: CC(C)c1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccc(F)cc4)c3C#N)C2)n[nH]1
• InChI: InChI=1S/C22H20FN5O2S/c1-12(2)17-9-18(27-26-17)22(30)28-8-7-15-16(10-24)21(31-19(15)11-28)25-20(29)13-3-5-14(23)6-4-13/h3-6,9,12H,7-8,11H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: AYTDGMQXZLONQR-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide (CID 118735951) is N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide is CC(C)c1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccc(F)cc4)c3C#N)C2)n[nH]1.

What is the InChIKey of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide?

The InChIKey is AYTDGMQXZLONQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-12(2)17-9-18(27-26-17)22(30)28-8-7-15-16(10-24)21(31-19(15)11-28)25-20(29)13-3-5-14(23)6-4-13/h3-6,9,12H,7-8,11H2,1-2H3,(H,25,29)(H,26,27).

What are the key properties of N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide?

N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide has a molecular weight of 437.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 118735951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).