N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

C30H28F2N4O2 — CID 154598013

IUPACN-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)C2CC2)[C@@](F)(Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C30H28F2N4O2/c1-2-25-27(34-28(37)20-8-9-20)30(32,17-19-6-4-3-5-7-19)29(38)35(25)24-14-15-26-21(16-24)18-33-36(26)23-12-10-22(31)11-13-23/h3-7,10-16,18,20,25,27H,2,8-9,17H2,1H3,(H,34,37)/t25-,27-,30+/m1/s1
InChIKeyJSWWQILAAPOOPD-AHKAMDFCSA-N
MW514.58 g/mol
LogP5.14
Rot. Bonds7

About N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide

N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 154598013) has the molecular formula C30H28F2N4O2 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID154598013
Molecular FormulaC30H28F2N4O2
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC NameN-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCC[C@@H]1[C@@H](NC(=O)C2CC2)[C@@](F)(Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C30H28F2N4O2/c1-2-25-27(34-28(37)20-8-9-20)30(32,17-19-6-4-3-5-7-19)29(38)35(25)24-14-15-26-21(16-24)18-33-36(26)23-12-10-22(31)11-13-23/h3-7,10-16,18,20,25,27H,2,8-9,17H2,1H3,(H,34,37)/t25-,27-,30+/m1/s1
InChIKeyJSWWQILAAPOOPD-AHKAMDFCSA-N
XLogP5.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide (CID 154598013) is N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is CC[C@@H]1[C@@H](NC(=O)C2CC2)[C@@](F)(Cc2ccccc2)C(=O)N1c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is JSWWQILAAPOOPD-AHKAMDFCSA-N. The full InChI is InChI=1S/C30H28F2N4O2/c1-2-25-27(34-28(37)20-8-9-20)30(32,17-19-6-4-3-5-7-19)29(38)35(25)24-14-15-26-21(16-24)18-33-36(26)23-12-10-22(31)11-13-23/h3-7,10-16,18,20,25,27H,2,8-9,17H2,1H3,(H,34,37)/t25-,27-,30+/m1/s1.
What are the key properties of N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 514.58 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S)-4-benzyl-2-ethyl-4-fluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-5-oxopyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 154598013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).