2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide

C20H27FN4O2 — CID 74805945

IUPAC2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide
SMILESO=C(CC1NNC2CCCCC21)NC1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN4O2/c21-14-7-5-13(6-8-14)11-25-12-15(9-20(25)27)22-19(26)10-18-16-3-1-2-4-17(16)23-24-18/h5-8,15-18,23-24H,1-4,9-12H2,(H,22,26)
InChIKeyQTORLGLOYYRLJK-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.47
Rot. Bonds5

About 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide

2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide (PubChem CID 74805945) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide
PubChem CID74805945
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide
SMILESO=C(CC1NNC2CCCCC21)NC1CC(=O)N(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H27FN4O2/c21-14-7-5-13(6-8-14)11-25-12-15(9-20(25)27)22-19(26)10-18-16-3-1-2-4-17(16)23-24-18/h5-8,15-18,23-24H,1-4,9-12H2,(H,22,26)
InChIKeyQTORLGLOYYRLJK-UHFFFAOYSA-N
XLogP1.47
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

H-bAla(3R-Bn(2,4,5-triF))-Oic-NHBn
CID 118722405
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(1-methyl-6-oxo-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970777
US10343992, Example 98
CID 146676345
N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802792
US11130748, Example 31
CID 162677879
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrazolidin-4-ylpropanoyl)pyrrolidine-2-carboxamide
CID 169551221
1-methyl-4-(3-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl)pyrrolidin-2-one
CID 78054557
US11066365, Example 102
CID 162370580
US11130748, Example 22
CID 162677877
(4R,7S,8aS)-7-[(4-fluorophenyl)methylamino]-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 45360635
N-(4-benzyl-5-oxoimidazolidin-1-yl)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46933055
N-benzyl-6-methyl-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[3,4-c]pyridine-4-carboxamide
CID 169429069

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide?
The IUPAC name of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide (CID 74805945) is 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide is O=C(CC1NNC2CCCCC21)NC1CC(=O)N(Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide?
The InChIKey is QTORLGLOYYRLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c21-14-7-5-13(6-8-14)11-25-12-15(9-20(25)27)22-19(26)10-18-16-3-1-2-4-17(16)23-24-18/h5-8,15-18,23-24H,1-4,9-12H2,(H,22,26).
What are the key properties of 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide?
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide has a molecular weight of 374.46 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]acetamide is sourced from PubChem (CID 74805945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).