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

C24H17F3N6OS — CID 123285377

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

[5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone (PubChem CID 123285377) has the molecular formula C24H17F3N6OS and a molecular weight of 494.50 g/mol. Its IUPAC name is [5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone.

Molecular Properties

• Compound Name: [5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone
• PubChem CID: 123285377
• Molecular Formula: C24H17F3N6OS
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.11
• IUPAC Name: [5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone
• SMILES: Nc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSC5=CC(F)=CCC5)c4F)c3c2)cn1
• InChI: InChI=1S/C24H17F3N6OS/c25-14-2-1-3-15(7-14)35-33-19-5-4-18(26)20(21(19)27)22(34)17-11-30-23-16(17)6-12(8-29-23)13-9-31-24(28)32-10-13/h2,4-11,33H,1,3H2,(H,29,30)(H2,28,31,32)
• InChIKey: ONFQORDYOYTWTE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone (CID 123285377) is [5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone.

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

The canonical SMILES for [5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone is Nc1ncc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NSC5=CC(F)=CCC5)c4F)c3c2)cn1.

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

The InChIKey is ONFQORDYOYTWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6OS/c25-14-2-1-3-15(7-14)35-33-19-5-4-18(26)20(21(19)27)22(34)17-11-30-23-16(17)6-12(8-29-23)13-9-31-24(28)32-10-13/h2,4-11,33H,1,3H2,(H,29,30)(H2,28,31,32).

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

[5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone has a molecular weight of 494.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-aminopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-[(3-fluorocyclohexa-1,3-dien-1-yl)sulfanylamino]phenyl]methanone is sourced from PubChem (CID 123285377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).