2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide

C27H23F3N4O3 — CID 138684508

IUPAC2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1cccc(C2C(NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C27H23F3N4O3/c1-27(29,30)26(36)32-22-14-24(35)33(25(22)16-4-3-5-21(13-16)37-2)20-10-11-23-17(12-20)15-31-34(23)19-8-6-18(28)7-9-19/h3-13,15,22,25H,14H2,1-2H3,(H,32,36)
InChIKeyYUUUJDRILVLNAA-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.79
Rot. Bonds6

About 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide

2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 138684508) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide
PubChem CID138684508
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC Name2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCOc1cccc(C2C(NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C27H23F3N4O3/c1-27(29,30)26(36)32-22-14-24(35)33(25(22)16-4-3-5-21(13-16)37-2)20-10-11-23-17(12-20)15-31-34(23)19-8-6-18(28)7-9-19/h3-13,15,22,25H,14H2,1-2H3,(H,32,36)
InChIKeyYUUUJDRILVLNAA-UHFFFAOYSA-N
XLogP4.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide (CID 138684508) is 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide is COc1cccc(C2C(NC(=O)C(C)(F)F)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.
What is the InChIKey of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is YUUUJDRILVLNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c1-27(29,30)26(36)32-22-14-24(35)33(25(22)16-4-3-5-21(13-16)37-2)20-10-11-23-17(12-20)15-31-34(23)19-8-6-18(28)7-9-19/h3-13,15,22,25H,14H2,1-2H3,(H,32,36).
What are the key properties of 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 508.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138684508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).