benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate

C32H27FN4O3 — CID 154598229

IUPACbenzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C32H27FN4O3/c1-21-29(35-32(39)40-20-22-8-4-2-5-9-22)30(23-10-6-3-7-11-23)36(31(21)38)27-16-17-28-24(18-27)19-34-37(28)26-14-12-25(33)13-15-26/h2-19,21,29-30H,20H2,1H3,(H,35,39)/t21-,29-,30+/m0/s1
InChIKeyIXHOUBLLDGJGOC-MYFQQKMJSA-N
MW534.59 g/mol
LogP6.18
Rot. Bonds6

About benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate

benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate (PubChem CID 154598229) has the molecular formula C32H27FN4O3 and a molecular weight of 534.59 g/mol. Its IUPAC name is benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
PubChem CID154598229
Molecular FormulaC32H27FN4O3
Molecular Weight534.59 g/mol
Exact Mass534.21
IUPAC Namebenzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C32H27FN4O3/c1-21-29(35-32(39)40-20-22-8-4-2-5-9-22)30(23-10-6-3-7-11-23)36(31(21)38)27-16-17-28-24(18-27)19-34-37(28)26-14-12-25(33)13-15-26/h2-19,21,29-30H,20H2,1H3,(H,35,39)/t21-,29-,30+/m0/s1
InChIKeyIXHOUBLLDGJGOC-MYFQQKMJSA-N
XLogP6.18
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate (CID 154598229) is benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate is C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is IXHOUBLLDGJGOC-MYFQQKMJSA-N. The full InChI is InChI=1S/C32H27FN4O3/c1-21-29(35-32(39)40-20-22-8-4-2-5-9-22)30(23-10-6-3-7-11-23)36(31(21)38)27-16-17-28-24(18-27)19-34-37(28)26-14-12-25(33)13-15-26/h2-19,21,29-30H,20H2,1H3,(H,35,39)/t21-,29-,30+/m0/s1.
What are the key properties of benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 534.59 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154598229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).