N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide

C31H29FN6O2 — CID 154994494

IUPACN-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCCC1[C@@H](NC(=O)c2ccn(C)n2)C(Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C31H29FN6O2/c1-3-27-29(34-30(39)26-15-16-36(2)35-26)25(17-20-7-5-4-6-8-20)31(40)37(27)24-13-14-28-21(18-24)19-33-38(28)23-11-9-22(32)10-12-23/h4-16,18-19,25,27,29H,3,17H2,1-2H3,(H,34,39)/t25?,27?,29-/m0/s1
InChIKeyGOTLLBZUNCDFHD-HYUGXVLCSA-N
MW536.61 g/mol
LogP4.68
Rot. Bonds7

About N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide

N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 154994494) has the molecular formula C31H29FN6O2 and a molecular weight of 536.61 g/mol. Its IUPAC name is N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
PubChem CID154994494
Molecular FormulaC31H29FN6O2
Molecular Weight536.61 g/mol
Exact Mass536.23
IUPAC NameN-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
SMILESCCC1[C@@H](NC(=O)c2ccn(C)n2)C(Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C31H29FN6O2/c1-3-27-29(34-30(39)26-15-16-36(2)35-26)25(17-20-7-5-4-6-8-20)31(40)37(27)24-13-14-28-21(18-24)19-33-38(28)23-11-9-22(32)10-12-23/h4-16,18-19,25,27,29H,3,17H2,1-2H3,(H,34,39)/t25?,27?,29-/m0/s1
InChIKeyGOTLLBZUNCDFHD-HYUGXVLCSA-N
XLogP4.68
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide (CID 154994494) is N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide is CCC1[C@@H](NC(=O)c2ccn(C)n2)C(Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is GOTLLBZUNCDFHD-HYUGXVLCSA-N. The full InChI is InChI=1S/C31H29FN6O2/c1-3-27-29(34-30(39)26-15-16-36(2)35-26)25(17-20-7-5-4-6-8-20)31(40)37(27)24-13-14-28-21(18-24)19-33-38(28)23-11-9-22(32)10-12-23/h4-16,18-19,25,27,29H,3,17H2,1-2H3,(H,34,39)/t25?,27?,29-/m0/s1.
What are the key properties of N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide?
N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 536.61 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 154994494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).