3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

C26H21F2N5O3S — CID 123646981

About 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine

3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 123646981) has the molecular formula C26H21F2N5O3S and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 123646981
• Molecular Formula: C26H21F2N5O3S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.13
• IUPAC Name: 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: [C-]#[N+]C1(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N(C)C)c5F)c4c3)cc2)CC1
• InChI: InChI=1S/C26H21F2N5O3S/c1-29-26(10-11-26)17-6-4-15(5-7-17)16-12-18-19(14-31-25(18)30-13-16)24(34)22-20(27)8-9-21(23(22)28)32-37(35,36)33(2)3/h4-9,12-14,32H,10-11H2,2-3H3,(H,30,31)
• InChIKey: ZLMCSJGIOXHDRP-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 99.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine (CID 123646981) is 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is [C-]#[N+]C1(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N(C)C)c5F)c4c3)cc2)CC1.

What is the InChIKey of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is ZLMCSJGIOXHDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3S/c1-29-26(10-11-26)17-6-4-15(5-7-17)16-12-18-19(14-31-25(18)30-13-16)24(34)22-20(27)8-9-21(23(22)28)32-37(35,36)33(2)3/h4-9,12-14,32H,10-11H2,2-3H3,(H,30,31).

What are the key properties of 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine?

3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 521.55 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(dimethylsulfamoylamino)-2,6-difluorobenzoyl]-5-[4-(1-isocyanocyclopropyl)phenyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 123646981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).