(3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C34H37F3N6O3S — CID 175153033

About (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 175153033) has the molecular formula C34H37F3N6O3S and a molecular weight of 666.77 g/mol. Its IUPAC name is (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 175153033
• Molecular Formula: C34H37F3N6O3S
• Molecular Weight: 666.77 g/mol
• Exact Mass: 666.26
• IUPAC Name: (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: CCC(CC1CNC1)N1CC(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C1
• InChI: InChI=1S/C34H37F3N6O3S/c1-2-26(11-20-13-38-14-20)42-17-24(18-42)22-5-3-21(4-6-22)23-12-27-28(16-40-34(27)39-15-23)33(44)31-29(36)7-8-30(32(31)37)41-47(45,46)43-10-9-25(35)19-43/h3-8,12,15-16,20,24-26,38,41H,2,9-11,13-14,17-19H2,1H3,(H,39,40)/t25-,26?/m1/s1
• InChIKey: DYYMTBRUZOYCIN-DCWQJPKNSA-N
• XLogP: 5.23
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.77
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 175153033) is (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is CCC(CC1CNC1)N1CC(c2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c4c3)cc2)C1.

What is the InChIKey of (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is DYYMTBRUZOYCIN-DCWQJPKNSA-N. The full InChI is InChI=1S/C34H37F3N6O3S/c1-2-26(11-20-13-38-14-20)42-17-24(18-42)22-5-3-21(4-6-22)23-12-27-28(16-40-34(27)39-15-23)33(44)31-29(36)7-8-30(32(31)37)41-47(45,46)43-10-9-25(35)19-43/h3-8,12,15-16,20,24-26,38,41H,2,9-11,13-14,17-19H2,1H3,(H,39,40)/t25-,26?/m1/s1.

What are the key properties of (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

(3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 666.77 g/mol, XLogP of 5.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[5-[4-[1-[1-(azetidin-3-yl)butan-2-yl]azetidin-3-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 175153033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).