N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

C29H27FN4O3 — CID 155249726

IUPACN-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCOc1cccc(C2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H27FN4O3/c1-17-26(32-28(35)18-6-7-18)27(19-4-3-5-24(15-19)37-2)33(29(17)36)23-12-13-25-20(14-23)16-31-34(25)22-10-8-21(30)9-11-22/h3-5,8-18,26-27H,6-7H2,1-2H3,(H,32,35)/t17-,26-,27?/m0/s1
InChIKeyMLHABQOVAQSDSC-CYJCZGGYSA-N
MW498.56 g/mol
LogP4.79
Rot. Bonds6

About N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 155249726) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID155249726
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC NameN-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCOc1cccc(C2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H27FN4O3/c1-17-26(32-28(35)18-6-7-18)27(19-4-3-5-24(15-19)37-2)33(29(17)36)23-12-13-25-20(14-23)16-31-34(25)22-10-8-21(30)9-11-22/h3-5,8-18,26-27H,6-7H2,1-2H3,(H,32,35)/t17-,26-,27?/m0/s1
InChIKeyMLHABQOVAQSDSC-CYJCZGGYSA-N
XLogP4.79
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 154598116
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-[(2R,3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
CID 154598131
[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl] carbamate
CID 175156881
N-[(3S,4R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 154641950
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 154598160
N-[(2R,3S)-2-(3-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclobutanecarboxamide
CID 138684899
ethane;N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide;molecular hydrogen
CID 154641896
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
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5,5-dimethyl-2-phenylpyrrolidin-3-yl]cyclopropanecarboxamide
CID 156742102
N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 154598296

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (CID 155249726) is N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is COc1cccc(C2[C@@H](NC(=O)C3CC3)[C@H](C)C(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.
What is the InChIKey of N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is MLHABQOVAQSDSC-CYJCZGGYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-17-26(32-28(35)18-6-7-18)27(19-4-3-5-24(15-19)37-2)33(29(17)36)23-12-13-25-20(14-23)16-31-34(25)22-10-8-21(30)9-11-22/h3-5,8-18,26-27H,6-7H2,1-2H3,(H,32,35)/t17-,26-,27?/m0/s1.
What are the key properties of N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 498.56 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 N-[(3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 155249726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).