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

C29H24FN5O3 — CID 154598027

IUPACN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1cnco1
InChIInChI=1S/C29H24FN5O3/c1-29(2)26(33-27(36)24-16-31-17-38-24)25(18-6-4-3-5-7-18)34(28(29)37)22-12-13-23-19(14-22)15-32-35(23)21-10-8-20(30)9-11-21/h3-17,25-26H,1-2H3,(H,33,36)/t25-,26-/m1/s1
InChIKeyDWXBLISITGSSBQ-CLJLJLNGSA-N
MW509.54 g/mol
LogP5.07
Rot. Bonds5

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

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide (PubChem CID 154598027) has the molecular formula C29H24FN5O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
PubChem CID154598027
Molecular FormulaC29H24FN5O3
Molecular Weight509.54 g/mol
Exact Mass509.19
IUPAC NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide
SMILESCC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1cnco1
InChIInChI=1S/C29H24FN5O3/c1-29(2)26(33-27(36)24-16-31-17-38-24)25(18-6-4-3-5-7-18)34(28(29)37)22-12-13-23-19(14-22)15-32-35(23)21-10-8-20(30)9-11-21/h3-17,25-26H,1-2H3,(H,33,36)/t25-,26-/m1/s1
InChIKeyDWXBLISITGSSBQ-CLJLJLNGSA-N
XLogP5.07
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide (CID 154598027) is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide is CC1(C)C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1cnco1.
What is the InChIKey of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
The InChIKey is DWXBLISITGSSBQ-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H24FN5O3/c1-29(2)26(33-27(36)24-16-31-17-38-24)25(18-6-4-3-5-7-18)34(28(29)37)22-12-13-23-19(14-22)15-32-35(23)21-10-8-20(30)9-11-21/h3-17,25-26H,1-2H3,(H,33,36)/t25-,26-/m1/s1.
What are the key properties of N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide?
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 154598027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).