N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C27H25FN6OS — CID 121249982

About N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 121249982) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• PubChem CID: 121249982
• Molecular Formula: C27H25FN6OS
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• SMILES: CCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1
• InChI: InChI=1S/C27H25FN6OS/c1-2-34-15-19(14-31-34)25-32-24-20(9-10-29-26(24)33-25)16-7-8-18(21(28)11-16)13-30-27(35)23-12-17-5-3-4-6-22(17)36-23/h7-12,14-15H,2-6,13H2,1H3,(H,30,35)(H,29,32,33)
• InChIKey: ZNEOUFPMZGSPCL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 121249982) is N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCn1cc(-c2nc3nccc(-c4ccc(CNC(=O)c5cc6c(s5)CCCC6)c(F)c4)c3[nH]2)cn1.

What is the InChIKey of N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

The InChIKey is ZNEOUFPMZGSPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-2-34-15-19(14-31-34)25-32-24-20(9-10-29-26(24)33-25)16-7-8-18(21(28)11-16)13-30-27(35)23-12-17-5-3-4-6-22(17)36-23/h7-12,14-15H,2-6,13H2,1H3,(H,30,35)(H,29,32,33).

What are the key properties of N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?

N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(1-ethylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121249982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).