[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C26H17F3N6OS2 — CID 123937023

About [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 123937023) has the molecular formula C26H17F3N6OS2 and a molecular weight of 550.59 g/mol. Its IUPAC name is [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 123937023
• Molecular Formula: C26H17F3N6OS2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.09
• IUPAC Name: [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: O=C(c1c(F)ccc(NSC2=CC(F)=CCC2)c1F)c1c[nH]c2ncc(-c3csc(-n4cccn4)n3)cc12
• InChI: InChI=1S/C26H17F3N6OS2/c27-15-3-1-4-16(10-15)38-34-20-6-5-19(28)22(23(20)29)24(36)18-12-31-25-17(18)9-14(11-30-25)21-13-37-26(33-21)35-8-2-7-32-35/h2-3,5-13,34H,1,4H2,(H,30,31)
• InChIKey: NCFOVSQMMZZOCN-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 123937023) is [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c(F)ccc(NSC2=CC(F)=CCC2)c1F)c1c[nH]c2ncc(-c3csc(-n4cccn4)n3)cc12.

What is the InChIKey of [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is NCFOVSQMMZZOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6OS2/c27-15-3-1-4-16(10-15)38-34-20-6-5-19(28)22(23(20)29)24(36)18-12-31-25-17(18)9-14(11-30-25)21-13-37-26(33-21)35-8-2-7-32-35/h2-3,5-13,34H,1,4H2,(H,30,31).

What are the key properties of [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 550.59 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]-[5-(2-pyrazol-1-yl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 123937023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).