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

C33H29FN4O3 — CID 154598083

IUPACbenzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
SMILESCC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C33H29FN4O3/c1-33(2)30(36-32(40)41-21-22-9-5-3-6-10-22)29(23-11-7-4-8-12-23)37(31(33)39)27-17-18-28-24(19-27)20-35-38(28)26-15-13-25(34)14-16-26/h3-20,29-30H,21H2,1-2H3,(H,36,40)/t29-,30-/m1/s1
InChIKeyFUEHEYCGHFUHRF-LOYHVIPDSA-N
MW548.62 g/mol
LogP6.57
Rot. Bonds6

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

benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate (PubChem CID 154598083) has the molecular formula C33H29FN4O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
PubChem CID154598083
Molecular FormulaC33H29FN4O3
Molecular Weight548.62 g/mol
Exact Mass548.22
IUPAC Namebenzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate
SMILESCC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C33H29FN4O3/c1-33(2)30(36-32(40)41-21-22-9-5-3-6-10-22)29(23-11-7-4-8-12-23)37(31(33)39)27-17-18-28-24(19-27)20-35-38(28)26-15-13-25(34)14-16-26/h3-20,29-30H,21H2,1-2H3,(H,36,40)/t29-,30-/m1/s1
InChIKeyFUEHEYCGHFUHRF-LOYHVIPDSA-N
XLogP6.57
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US12358907, Example 129
CID 154598005
US12358907, Example 137
CID 154598013
US12358907, Example 148
CID 154598015
US12358907, Example 46
CID 154598021
US12358907, Example 2
CID 154598032
US12358907, Example 77
CID 154598066
US12358907, Example 134
CID 154598084
US12358907, Example 3
CID 154598100
US12358907, Example 101
CID 154598110
US12358907, Example 63
CID 154598142
US12358907, Example 135
CID 154598150
Glucocorticoid receptor modulator-1
CID 154598160

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate (CID 154598083) is benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate is CC1(C)C(=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)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is FUEHEYCGHFUHRF-LOYHVIPDSA-N. The full InChI is InChI=1S/C33H29FN4O3/c1-33(2)30(36-32(40)41-21-22-9-5-3-6-10-22)29(23-11-7-4-8-12-23)37(31(33)39)27-17-18-28-24(19-27)20-35-38(28)26-15-13-25(34)14-16-26/h3-20,29-30H,21H2,1-2H3,(H,36,40)/t29-,30-/m1/s1.
What are the key properties of benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate?
benzyl N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 548.62 g/mol, XLogP of 6.57, 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)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154598083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).