1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one

C29H27FN6O3S — CID 175958856

IUPAC1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one
SMILESCC1CCN(c2cc(OC3[C@H]4CN(C(=O)c5cc(-c6cscn6)nn5C)C[C@@H]34)nc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C29H27FN6O3S/c1-16-7-8-36(28(16)37)19-9-22(17-3-5-18(30)6-4-17)32-26(10-19)39-27-20-12-35(13-21(20)27)29(38)25-11-23(33-34(25)2)24-14-40-15-31-24/h3-6,9-11,14-16,20-21,27H,7-8,12-13H2,1-2H3/t16?,20-,21+,27?
InChIKeyGHVFASQPJLTZOM-JNKWWSNYSA-N
MW558.64 g/mol
LogP4.27
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one

1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one (PubChem CID 175958856) has the molecular formula C29H27FN6O3S and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one
PubChem CID175958856
Molecular FormulaC29H27FN6O3S
Molecular Weight558.64 g/mol
Exact Mass558.18
IUPAC Name1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one
SMILESCC1CCN(c2cc(OC3[C@H]4CN(C(=O)c5cc(-c6cscn6)nn5C)C[C@@H]34)nc(-c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C29H27FN6O3S/c1-16-7-8-36(28(16)37)19-9-22(17-3-5-18(30)6-4-17)32-26(10-19)39-27-20-12-35(13-21(20)27)29(38)25-11-23(33-34(25)2)24-14-40-15-31-24/h3-6,9-11,14-16,20-21,27H,7-8,12-13H2,1-2H3/t16?,20-,21+,27?
InChIKeyGHVFASQPJLTZOM-JNKWWSNYSA-N
XLogP4.27
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one 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 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one (CID 175958856) is 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one is CC1CCN(c2cc(OC3[C@H]4CN(C(=O)c5cc(-c6cscn6)nn5C)C[C@@H]34)nc(-c3ccc(F)cc3)c2)C1=O.
What is the InChIKey of 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one?
The InChIKey is GHVFASQPJLTZOM-JNKWWSNYSA-N. The full InChI is InChI=1S/C29H27FN6O3S/c1-16-7-8-36(28(16)37)19-9-22(17-3-5-18(30)6-4-17)32-26(10-19)39-27-20-12-35(13-21(20)27)29(38)25-11-23(33-34(25)2)24-14-40-15-31-24/h3-6,9-11,14-16,20-21,27H,7-8,12-13H2,1-2H3/t16?,20-,21+,27?.
What are the key properties of 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one?
1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one has a molecular weight of 558.64 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-6-[[(1R,5S)-3-[1-methyl-3-(1,3-thiazol-4-yl)pyrazole-5-carbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxy]-4-pyridinyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 175958856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).