(3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide

C25H27BF3N3O5S — CID 153486037

About (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide

(3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide (PubChem CID 153486037) has the molecular formula C25H27BF3N3O5S and a molecular weight of 549.38 g/mol. Its IUPAC name is (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
• PubChem CID: 153486037
• Molecular Formula: C25H27BF3N3O5S
• Molecular Weight: 549.38 g/mol
• Exact Mass: 549.17
• IUPAC Name: (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide
• SMILES: CC1(C)OB(c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CC[C@@H](F)C5)c4F)c3c2)OC1(C)C
• InChI: InChI=1S/C25H27BF3N3O5S/c1-24(2)25(3,4)37-26(36-24)13-9-16-17(12-31-23(16)30-11-13)22(33)20-18(28)7-8-19(21(20)29)32-38(34,35)15-6-5-14(27)10-15/h7-9,11-12,14-15,32H,5-6,10H2,1-4H3,(H,30,31)/t14-,15?/m1/s1
• InChIKey: KUIPNLFTOWGWCB-GICMACPYSA-N
• XLogP: 4.00
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.38
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?

The IUPAC name of (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide (CID 153486037) is (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide.

What is the SMILES notation for (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?

The canonical SMILES for (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide is CC1(C)OB(c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)C5CC[C@@H](F)C5)c4F)c3c2)OC1(C)C.

What is the InChIKey of (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?

The InChIKey is KUIPNLFTOWGWCB-GICMACPYSA-N. The full InChI is InChI=1S/C25H27BF3N3O5S/c1-24(2)25(3,4)37-26(36-24)13-9-16-17(12-31-23(16)30-11-13)22(33)20-18(28)7-8-19(21(20)29)32-38(34,35)15-6-5-14(27)10-15/h7-9,11-12,14-15,32H,5-6,10H2,1-4H3,(H,30,31)/t14-,15?/m1/s1.

What are the key properties of (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide?

(3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide has a molecular weight of 549.38 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2,4-difluoro-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorocyclopentane-1-sulfonamide is sourced from PubChem (CID 153486037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).