[1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate

C30H30F2N4O5 — CID 71617574

About [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate

[1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate (PubChem CID 71617574) has the molecular formula C30H30F2N4O5 and a molecular weight of 564.59 g/mol. Its IUPAC name is [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate
• PubChem CID: 71617574
• Molecular Formula: C30H30F2N4O5
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.22
• IUPAC Name: [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate
• SMILES: Cn1cc(-c2cc(C(=O)N3CCC(OC(=O)NC(C)(C)C)C3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O
• InChI: InChI=1S/C30H30F2N4O5/c1-30(2,3)34-29(39)40-19-10-12-36(15-19)27(37)17-5-7-24(41-25-8-6-18(31)14-23(25)32)21(13-17)22-16-35(4)28(38)26-20(22)9-11-33-26/h5-9,11,13-14,16,19,33H,10,12,15H2,1-4H3,(H,34,39)
• InChIKey: QWBYUEDBZOUJTF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate?

The IUPAC name of [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate (CID 71617574) is [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate.

What is the SMILES notation for [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate?

The canonical SMILES for [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate is Cn1cc(-c2cc(C(=O)N3CCC(OC(=O)NC(C)(C)C)C3)ccc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O.

What is the InChIKey of [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate?

The InChIKey is QWBYUEDBZOUJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O5/c1-30(2,3)34-29(39)40-19-10-12-36(15-19)27(37)17-5-7-24(41-25-8-6-18(31)14-23(25)32)21(13-17)22-16-35(4)28(38)26-20(22)9-11-33-26/h5-9,11,13-14,16,19,33H,10,12,15H2,1-4H3,(H,34,39).

What are the key properties of [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate?

[1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate has a molecular weight of 564.59 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)benzoyl]pyrrolidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 71617574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).