N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

C29H27F3N4O2 — CID 154598273

IUPACN-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC[C@@H]1[C@@H](NC(=O)C(C)(F)F)[C@H](Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H27F3N4O2/c1-3-24-26(34-28(38)29(2,31)32)23(15-18-7-5-4-6-8-18)27(37)35(24)22-13-14-25-19(16-22)17-33-36(25)21-11-9-20(30)10-12-21/h4-14,16-17,23-24,26H,3,15H2,1-2H3,(H,34,38)/t23-,24+,26-/m0/s1
InChIKeyXZIYGDHCLZBIHT-GSLIJJQTSA-N
MW520.56 g/mol
LogP5.29
Rot. Bonds7

About N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide

N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (PubChem CID 154598273) has the molecular formula C29H27F3N4O2 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
PubChem CID154598273
Molecular FormulaC29H27F3N4O2
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC NameN-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
SMILESCC[C@@H]1[C@@H](NC(=O)C(C)(F)F)[C@H](Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C29H27F3N4O2/c1-3-24-26(34-28(38)29(2,31)32)23(15-18-7-5-4-6-8-18)27(37)35(24)22-13-14-25-19(16-22)17-33-36(25)21-11-9-20(30)10-12-21/h4-14,16-17,23-24,26H,3,15H2,1-2H3,(H,34,38)/t23-,24+,26-/m0/s1
InChIKeyXZIYGDHCLZBIHT-GSLIJJQTSA-N
XLogP5.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
CID 154598141
N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 154994494
N-[(2R)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 154994856
N-[(2R,3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 138684660
N-[(2R,3S,4S)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 154598113
N-[(2R,3S,4R)-2-(2-chlorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 154598189
2,2-difluoro-N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 154641900
N-[(2S,3S)-2-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 138684522
N-[(3S)-2-(3,5-difluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 152859429
2,2-difluoro-N-[(3S,5S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-methyl-2-phenylpyrrolidin-3-yl]propanamide
CID 155433265
2,2-difluoro-N-[(2S,3R)-1-[1-(4-fluorophenyl)pyrazolo[3,4-c]pyridin-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]propanamide
CID 138684674
benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 154598116

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The IUPAC name of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide (CID 154598273) is N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The canonical SMILES for N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is CC[C@@H]1[C@@H](NC(=O)C(C)(F)F)[C@H](Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
The InChIKey is XZIYGDHCLZBIHT-GSLIJJQTSA-N. The full InChI is InChI=1S/C29H27F3N4O2/c1-3-24-26(34-28(38)29(2,31)32)23(15-18-7-5-4-6-8-18)27(37)35(24)22-13-14-25-19(16-22)17-33-36(25)21-11-9-20(30)10-12-21/h4-14,16-17,23-24,26H,3,15H2,1-2H3,(H,34,38)/t23-,24+,26-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide?
N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide has a molecular weight of 520.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide is sourced from PubChem (CID 154598273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).