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

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Related Compounds

N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]pyridine-3-carboxamide
CID 154598141
N-[(2R,3S,4S)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 154598273
N-[(2R)-4-benzyl-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 154994856
N-[(2S,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-methyl-2-(1-methylpyrazol-3-yl)-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 154598296
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-4,4-dimethyl-5-oxopyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
CID 167017755
N-[(2R,3S)-2-ethyl-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]-2,2-difluoropropanamide
CID 138684660
1-methyl-N-[(2R,3S)-1-[1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]pyrazole-3-carboxamide
CID 138687280
benzyl N-[1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 154598116
N-[(2R,3S)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]pyrimidine-2-carboxamide
CID 138684895
(4S,5R)-1-[1-(4-fluorophenyl)indazol-5-yl]-4-(methylamino)-5-phenylpyrrolidin-2-one
CID 170105272
1-[(2R,3S,4R)-4-(2,2-difluoroethyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxo-2-phenylpyrrolidin-3-yl]cyclopropane-1-carboxamide
CID 175157957
N-[(2S,3R)-2-(2-fluorophenyl)-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
CID 138684599

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).