3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile

C25H24F2N4O2 — CID 172581829

IUPAC3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1cc(F)cc([C@@H]2CCON2C(=O)C2CCC(Cn3cc4cc(F)ccc4n3)CC2)c1
InChIInChI=1S/C25H24F2N4O2/c26-21-5-6-23-20(12-21)15-30(29-23)14-16-1-3-18(4-2-16)25(32)31-24(7-8-33-31)19-9-17(13-28)10-22(27)11-19/h5-6,9-12,15-16,18,24H,1-4,7-8,14H2/t16?,18?,24-/m0/s1
InChIKeyQMWXPGKORHCDIS-QEAWBRDWSA-N
MW450.49 g/mol
LogP4.90
Rot. Bonds4

About 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile

3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 172581829) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
PubChem CID172581829
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC Name3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1cc(F)cc([C@@H]2CCON2C(=O)C2CCC(Cn3cc4cc(F)ccc4n3)CC2)c1
InChIInChI=1S/C25H24F2N4O2/c26-21-5-6-23-20(12-21)15-30(29-23)14-16-1-3-18(4-2-16)25(32)31-24(7-8-33-31)19-9-17(13-28)10-22(27)11-19/h5-6,9-12,15-16,18,24H,1-4,7-8,14H2/t16?,18?,24-/m0/s1
InChIKeyQMWXPGKORHCDIS-QEAWBRDWSA-N
XLogP4.90
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581608
3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
CID 172582814
3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582101
3-fluoro-5-[2-[3-(5-methylindazol-2-yl)cyclobutanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582972
3-[2-(cyclohexanecarbonyl)-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172582946
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluoroindazole-5-carbonitrile
CID 172581754
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluorobenzimidazole-5-carboxamide
CID 172581708
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
CID 172581928
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
CID 172582002
3-fluoro-5-[(3S)-2-[1-(5-fluoro-6-methoxypyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 170957536
5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172581548
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 172581829) is 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile is N#Cc1cc(F)cc([C@@H]2CCON2C(=O)C2CCC(Cn3cc4cc(F)ccc4n3)CC2)c1.
What is the InChIKey of 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is QMWXPGKORHCDIS-QEAWBRDWSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c26-21-5-6-23-20(12-21)15-30(29-23)14-16-1-3-18(4-2-16)25(32)31-24(7-8-33-31)19-9-17(13-28)10-22(27)11-19/h5-6,9-12,15-16,18,24H,1-4,7-8,14H2/t16?,18?,24-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 450.49 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 172581829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).