N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

C26H23FN6O2S — CID 146282325

About N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 146282325) has the molecular formula C26H23FN6O2S and a molecular weight of 502.58 g/mol. Its IUPAC name is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• PubChem CID: 146282325
• Molecular Formula: C26H23FN6O2S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.16
• IUPAC Name: N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
• SMILES: CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cc5sccc5[nH]4)C3)n2-c2ccccc2F)nc1
• InChI: InChI=1S/C26H23FN6O2S/c1-2-35-17-7-8-20(28-14-17)25-32-31-24(33(25)22-6-4-3-5-18(22)27)15-11-16(12-15)29-26(34)21-13-23-19(30-21)9-10-36-23/h3-10,13-16,30H,2,11-12H2,1H3,(H,29,34)
• InChIKey: AHIAESFVVVDPQR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

The IUPAC name of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide (CID 146282325) is N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide.

What is the SMILES notation for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

The canonical SMILES for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is CCOc1ccc(-c2nnc(C3CC(NC(=O)c4cc5sccc5[nH]4)C3)n2-c2ccccc2F)nc1.

What is the InChIKey of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

The InChIKey is AHIAESFVVVDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2S/c1-2-35-17-7-8-20(28-14-17)25-32-31-24(33(25)22-6-4-3-5-18(22)27)15-11-16(12-15)29-26(34)21-13-23-19(30-21)9-10-36-23/h3-10,13-16,30H,2,11-12H2,1H3,(H,29,34).

What are the key properties of N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide?

N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 502.58 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(5-ethoxy-2-pyridinyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146282325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).