5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide

C25H28F2N4O3S — CID 147695661

About 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 147695661) has the molecular formula C25H28F2N4O3S and a molecular weight of 502.59 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 147695661
• Molecular Formula: C25H28F2N4O3S
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.19
• IUPAC Name: 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N(C)CCC1(C)CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)C1
• InChI: InChI=1S/C25H28F2N4O3S/c1-4-21(33)30(3)10-9-25(2)12-16(13-25)31-18-6-5-15(14-32)11-17(18)28-24(31)29-23(34)20-8-7-19(35-20)22(26)27/h4-8,11,16,22,32H,1,9-10,12-14H2,2-3H3,(H,28,29,34)
• InChIKey: GRVQLLNZLVUJOD-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 147695661) is 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N(C)CCC1(C)CC(n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CO)ccc32)C1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is GRVQLLNZLVUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3S/c1-4-21(33)30(3)10-9-25(2)12-16(13-25)31-18-6-5-15(14-32)11-17(18)28-24(31)29-23(34)20-8-7-19(35-20)22(26)27/h4-8,11,16,22,32H,1,9-10,12-14H2,2-3H3,(H,28,29,34).

What are the key properties of 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-[3-methyl-3-[2-[methyl(prop-2-enoyl)amino]ethyl]cyclobutyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 147695661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).