2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

C39H42F3N7O7S — CID 146502088

About 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid

2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (PubChem CID 146502088) has the molecular formula C39H42F3N7O7S and a molecular weight of 809.87 g/mol. Its IUPAC name is 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• PubChem CID: 146502088
• Molecular Formula: C39H42F3N7O7S
• Molecular Weight: 809.87 g/mol
• Exact Mass: 809.28
• IUPAC Name: 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)c1cc(OCCCN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)no1
• InChI: InChI=1S/C39H42F3N7O7S/c1-23(2)34(39(51)52)32-19-33(45-56-32)55-17-3-11-47-13-15-48(16-14-47)27-6-4-24(5-7-27)25-18-28-29(21-44-38(28)43-20-25)37(50)35-30(41)8-9-31(36(35)42)46-57(53,54)49-12-10-26(40)22-49/h4-9,18-21,23,26,34,46H,3,10-17,22H2,1-2H3,(H,43,44)(H,51,52)/t26-,34?/m1/s1
• InChIKey: GWOMNRZILJUOSF-URAFEBPUSA-N
• XLogP: 5.84
• TPSA: 174.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid (CID 146502088) is 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)c1cc(OCCCN2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)no1.

What is the InChIKey of 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

The InChIKey is GWOMNRZILJUOSF-URAFEBPUSA-N. The full InChI is InChI=1S/C39H42F3N7O7S/c1-23(2)34(39(51)52)32-19-33(45-56-32)55-17-3-11-47-13-15-48(16-14-47)27-6-4-24(5-7-27)25-18-28-29(21-44-38(28)43-20-25)37(50)35-30(41)8-9-31(36(35)42)46-57(53,54)49-12-10-26(40)22-49/h4-9,18-21,23,26,34,46H,3,10-17,22H2,1-2H3,(H,43,44)(H,51,52)/t26-,34?/m1/s1.

What are the key properties of 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid?

2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid has a molecular weight of 809.87 g/mol, XLogP of 5.84, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]-1,2-oxazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 146502088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).