2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid

C25H22Cl2F3N3O7S — CID 137373486

About 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid

2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid (PubChem CID 137373486) has the molecular formula C25H22Cl2F3N3O7S and a molecular weight of 636.43 g/mol. Its IUPAC name is 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid.

Molecular Properties

• Compound Name: 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid
• PubChem CID: 137373486
• Molecular Formula: C25H22Cl2F3N3O7S
• Molecular Weight: 636.43 g/mol
• Exact Mass: 635.05
• IUPAC Name: 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid
• SMILES: CS(=O)(=O)O.O=C(Nc1ccc(C(=O)N2CCC(F)(F)C(O)(CO)c3cc(Cl)ccc32)cn1)c1cc(F)ccc1Cl
• InChI: InChI=1S/C24H18Cl2F3N3O4.CH4O3S/c25-14-2-5-19-17(9-14)23(36,12-33)24(28,29)7-8-32(19)22(35)13-1-6-20(30-11-13)31-21(34)16-10-15(27)3-4-18(16)26;1-5(2,3)4/h1-6,9-11,33,36H,7-8,12H2,(H,30,31,34);1H3,(H,2,3,4)
• InChIKey: MAGOOINVCQWKHV-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 157.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.43
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid?

The IUPAC name of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid (CID 137373486) is 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid.

What is the SMILES notation for 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid?

The canonical SMILES for 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid is CS(=O)(=O)O.O=C(Nc1ccc(C(=O)N2CCC(F)(F)C(O)(CO)c3cc(Cl)ccc32)cn1)c1cc(F)ccc1Cl.

What is the InChIKey of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid?

The InChIKey is MAGOOINVCQWKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F3N3O4.CH4O3S/c25-14-2-5-19-17(9-14)23(36,12-33)24(28,29)7-8-32(19)22(35)13-1-6-20(30-11-13)31-21(34)16-10-15(27)3-4-18(16)26;1-5(2,3)4/h1-6,9-11,33,36H,7-8,12H2,(H,30,31,34);1H3,(H,2,3,4).

What are the key properties of 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid?

2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid has a molecular weight of 636.43 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-[7-chloro-4,4-difluoro-5-hydroxy-5-(hydroxymethyl)-2,3-dihydro-1-benzazepine-1-carbonyl]-2-pyridinyl]-5-fluorobenzamide;methanesulfonic acid is sourced from PubChem (CID 137373486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).