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

C29H25FN6O2 — CID 154598071

IUPACN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccn(C)n1
InChIInChI=1S/C29H25FN6O2/c1-18-26(32-28(37)24-14-15-34(2)33-24)27(19-6-4-3-5-7-19)35(29(18)38)23-12-13-25-20(16-23)17-31-36(25)22-10-8-21(30)9-11-22/h3-18,26-27H,1-2H3,(H,32,37)/t18-,26-,27+/m0/s1
InChIKeyHDLQSNFSINKZML-RHLLTPQKSA-N
MW508.56 g/mol
LogP4.42
Rot. Bonds5

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

N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 154598071) has the molecular formula C29H25FN6O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID154598071
Molecular FormulaC29H25FN6O2
Molecular Weight508.56 g/mol
Exact Mass508.20
IUPAC NameN-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESC[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccn(C)n1
InChIInChI=1S/C29H25FN6O2/c1-18-26(32-28(37)24-14-15-34(2)33-24)27(19-6-4-3-5-7-19)35(29(18)38)23-12-13-25-20(16-23)17-31-36(25)22-10-8-21(30)9-11-22/h3-18,26-27H,1-2H3,(H,32,37)/t18-,26-,27+/m0/s1
InChIKeyHDLQSNFSINKZML-RHLLTPQKSA-N
XLogP4.42
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide (CID 154598071) is N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide is C[C@@H]1C(=O)N(c2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccn(C)n1.
What is the InChIKey of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is HDLQSNFSINKZML-RHLLTPQKSA-N. The full InChI is InChI=1S/C29H25FN6O2/c1-18-26(32-28(37)24-14-15-34(2)33-24)27(19-6-4-3-5-7-19)35(29(18)38)23-12-13-25-20(16-23)17-31-36(25)22-10-8-21(30)9-11-22/h3-18,26-27H,1-2H3,(H,32,37)/t18-,26-,27+/m0/s1.
What are the key properties of N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-5-oxo-2-phenylpyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154598071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).