5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide

C34H28FN5O3S — CID 90969181

About 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide

5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 90969181) has the molecular formula C34H28FN5O3S and a molecular weight of 605.70 g/mol. Its IUPAC name is 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 90969181
• Molecular Formula: C34H28FN5O3S
• Molecular Weight: 605.70 g/mol
• Exact Mass: 605.19
• IUPAC Name: 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: COc1ccccc1CCn1c(NC(=O)c2ccc(-c3ccnc(F)c3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C34H28FN5O3S/c1-43-29-10-6-5-9-23(29)16-18-40-27-12-11-25(37-21-28(41)22-7-3-2-4-8-22)20-26(27)38-34(40)39-33(42)31-14-13-30(44-31)24-15-17-36-32(35)19-24/h2-15,17,19-20,37H,16,18,21H2,1H3,(H,38,39,42)
• InChIKey: KVHUWSJLWNEXTN-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.70
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide (CID 90969181) is 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide is COc1ccccc1CCn1c(NC(=O)c2ccc(-c3ccnc(F)c3)s2)nc2cc(NCC(=O)c3ccccc3)ccc21.

What is the InChIKey of 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is KVHUWSJLWNEXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN5O3S/c1-43-29-10-6-5-9-23(29)16-18-40-27-12-11-25(37-21-28(41)22-7-3-2-4-8-22)20-26(27)38-34(40)39-33(42)31-14-13-30(44-31)24-15-17-36-32(35)19-24/h2-15,17,19-20,37H,16,18,21H2,1H3,(H,38,39,42).

What are the key properties of 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide?

5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 605.70 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 90969181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).