N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide

C29H27FN4O3 — CID 138684516

IUPACN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2[C@@H](NC(=O)C3(C)CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H27FN4O3/c1-29(12-13-29)28(36)32-24-16-26(35)33(27(24)18-4-3-5-23(15-18)37-2)22-10-11-25-19(14-22)17-31-34(25)21-8-6-20(30)7-9-21/h3-11,14-15,17,24,27H,12-13,16H2,1-2H3,(H,32,36)/t24-,27+/m0/s1
InChIKeyQOKLJCJXTVSYEA-RPLLCQBOSA-N
MW498.56 g/mol
LogP4.94
Rot. Bonds6

About N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide (PubChem CID 138684516) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide
PubChem CID138684516
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide
SMILESCOc1cccc([C@@H]2[C@@H](NC(=O)C3(C)CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C29H27FN4O3/c1-29(12-13-29)28(36)32-24-16-26(35)33(27(24)18-4-3-5-23(15-18)37-2)22-10-11-25-19(14-22)17-31-34(25)21-8-6-20(30)7-9-21/h3-11,14-15,17,24,27H,12-13,16H2,1-2H3,(H,32,36)/t24-,27+/m0/s1
InChIKeyQOKLJCJXTVSYEA-RPLLCQBOSA-N
XLogP4.94
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 ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide (CID 138684516) is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide is COc1cccc([C@@H]2[C@@H](NC(=O)C3(C)CC3)CC(=O)N2c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1.
What is the InChIKey of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is QOKLJCJXTVSYEA-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-29(12-13-29)28(36)32-24-16-26(35)33(27(24)18-4-3-5-23(15-18)37-2)22-10-11-25-19(14-22)17-31-34(25)21-8-6-20(30)7-9-21/h3-11,14-15,17,24,27H,12-13,16H2,1-2H3,(H,32,36)/t24-,27+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide?
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 138684516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).