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

C27H23F3N4O2 — CID 138684701

IUPAC2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCc1ccccc1[C@H]1[C@H](NC(=O)C(C)(F)F)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H23F3N4O2/c1-16-5-3-4-6-21(16)25-22(32-26(36)27(2,29)30)14-24(35)33(25)20-11-12-23-17(13-20)15-31-34(23)19-9-7-18(28)8-10-19/h3-13,15,22,25H,14H2,1-2H3,(H,32,36)/t22-,25+/m1/s1
InChIKeyLJPMKTLINFQARD-RDGATRHJSA-N
MW492.50 g/mol
LogP5.09
Rot. Bonds5

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

2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide (PubChem CID 138684701) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
PubChem CID138684701
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
SMILESCc1ccccc1[C@H]1[C@H](NC(=O)C(C)(F)F)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C27H23F3N4O2/c1-16-5-3-4-6-21(16)25-22(32-26(36)27(2,29)30)14-24(35)33(25)20-11-12-23-17(13-20)15-31-34(23)19-9-7-18(28)8-10-19/h3-13,15,22,25H,14H2,1-2H3,(H,32,36)/t22-,25+/m1/s1
InChIKeyLJPMKTLINFQARD-RDGATRHJSA-N
XLogP5.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The IUPAC name of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide (CID 138684701) is 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide is Cc1ccccc1[C@H]1[C@H](NC(=O)C(C)(F)F)CC(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
The InChIKey is LJPMKTLINFQARD-RDGATRHJSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-16-5-3-4-6-21(16)25-22(32-26(36)27(2,29)30)14-24(35)33(25)20-11-12-23-17(13-20)15-31-34(23)19-9-7-18(28)8-10-19/h3-13,15,22,25H,14H2,1-2H3,(H,32,36)/t22-,25+/m1/s1.
What are the key properties of 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide?
2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide has a molecular weight of 492.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(2-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 138684701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).