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

C30H27FN6O2 — CID 154598089

IUPACN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N[C@@H]2[C@@H](c3ccccc3)N(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(=O)C2(C)C)n1
InChIInChI=1S/C30H27FN6O2/c1-30(2)27(33-28(38)24-15-16-35(3)34-24)26(19-7-5-4-6-8-19)36(29(30)39)23-13-14-25-20(17-23)18-32-37(25)22-11-9-21(31)10-12-22/h4-18,26-27H,1-3H3,(H,33,38)/t26-,27-/m1/s1
InChIKeyJQLYKNJXYFWWLX-KAYWLYCHSA-N
MW522.58 g/mol
LogP4.81
Rot. Bonds5

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

N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 154598089) has the molecular formula C30H27FN6O2 and a molecular weight of 522.58 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-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID154598089
Molecular FormulaC30H27FN6O2
Molecular Weight522.58 g/mol
Exact Mass522.22
IUPAC NameN-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)N[C@@H]2[C@@H](c3ccccc3)N(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(=O)C2(C)C)n1
InChIInChI=1S/C30H27FN6O2/c1-30(2)27(33-28(38)24-15-16-35(3)34-24)26(19-7-5-4-6-8-19)36(29(30)39)23-13-14-25-20(17-23)18-32-37(25)22-11-9-21(31)10-12-22/h4-18,26-27H,1-3H3,(H,33,38)/t26-,27-/m1/s1
InChIKeyJQLYKNJXYFWWLX-KAYWLYCHSA-N
XLogP4.81
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.81
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-methylpyrazole-3-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-methylpyrazole-3-carboxamide (CID 154598089) is N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-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-methylpyrazole-3-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-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)N[C@@H]2[C@@H](c3ccccc3)N(c3ccc4c(cnn4-c4ccc(F)cc4)c3)C(=O)C2(C)C)n1.
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-methylpyrazole-3-carboxamide?
The InChIKey is JQLYKNJXYFWWLX-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H27FN6O2/c1-30(2)27(33-28(38)24-15-16-35(3)34-24)26(19-7-5-4-6-8-19)36(29(30)39)23-13-14-25-20(17-23)18-32-37(25)22-11-9-21(31)10-12-22/h4-18,26-27H,1-3H3,(H,33,38)/t26-,27-/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-methylpyrazole-3-carboxamide?
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4,4-dimethyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 522.58 g/mol, XLogP of 4.81, 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-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154598089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).