5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

C27H31F2N5O3S — CID 139440964

About 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 139440964) has the molecular formula C27H31F2N5O3S and a molecular weight of 543.64 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
• PubChem CID: 139440964
• Molecular Formula: C27H31F2N5O3S
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.21
• IUPAC Name: 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC4CC(O)C4)ccc32)CC1
• InChI: InChI=1S/C27H31F2N5O3S/c1-2-24(36)33-10-3-4-18(9-11-33)34-21-6-5-16(15-30-17-13-19(35)14-17)12-20(21)31-27(34)32-26(37)23-8-7-22(38-23)25(28)29/h2,5-8,12,17-19,25,30,35H,1,3-4,9-11,13-15H2,(H,31,32,37)/t17?,18-,19?/m1/s1
• InChIKey: ZKUCMJQEKDVJKC-JLAWEPINSA-N
• XLogP: 4.64
• TPSA: 99.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

The IUPAC name of 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 139440964) is 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

The canonical SMILES for 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC4CC(O)C4)ccc32)CC1.

What is the InChIKey of 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

The InChIKey is ZKUCMJQEKDVJKC-JLAWEPINSA-N. The full InChI is InChI=1S/C27H31F2N5O3S/c1-2-24(36)33-10-3-4-18(9-11-33)34-21-6-5-16(15-30-17-13-19(35)14-17)12-20(21)31-27(34)32-26(37)23-8-7-22(38-23)25(28)29/h2,5-8,12,17-19,25,30,35H,1,3-4,9-11,13-15H2,(H,31,32,37)/t17?,18-,19?/m1/s1.

What are the key properties of 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide?

5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-N-[5-[[(3-hydroxycyclobutyl)amino]methyl]-1-[(4R)-1-prop-2-enoylazepan-4-yl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 139440964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).