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

C26H27FN4O2 — CID 172581608

IUPAC3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCc1c2ccccc2nn1CC1CCC(C(=O)N2OCC[C@H]2c2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C26H27FN4O2/c1-17-23-4-2-3-5-24(23)29-30(17)16-18-6-8-20(9-7-18)26(32)31-25(10-11-33-31)21-12-19(15-28)13-22(27)14-21/h2-5,12-14,18,20,25H,6-11,16H2,1H3/t18?,20?,25-/m0/s1
InChIKeyULBNZHAKMQYGPL-WNEJPSKBSA-N
MW446.53 g/mol
LogP5.07
Rot. Bonds4

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

3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 172581608) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
PubChem CID172581608
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC Name3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCc1c2ccccc2nn1CC1CCC(C(=O)N2OCC[C@H]2c2cc(F)cc(C#N)c2)CC1
InChIInChI=1S/C26H27FN4O2/c1-17-23-4-2-3-5-24(23)29-30(17)16-18-6-8-20(9-7-18)26(32)31-25(10-11-33-31)21-12-19(15-28)13-22(27)14-21/h2-5,12-14,18,20,25H,6-11,16H2,1H3/t18?,20?,25-/m0/s1
InChIKeyULBNZHAKMQYGPL-WNEJPSKBSA-N
XLogP5.07
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581829
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
CID 172581928
3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
CID 172582814
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluoroindazole-5-carbonitrile
CID 172581754
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-[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-fluorobenzimidazole-5-carboxamide
CID 172581708
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
CID 172582002
3-fluoro-5-[2-[3-(5-methylindazol-2-yl)cyclobutanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582972
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-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 172581608) is 3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile is Cc1c2ccccc2nn1CC1CCC(C(=O)N2OCC[C@H]2c2cc(F)cc(C#N)c2)CC1.
What is the InChIKey of 3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is ULBNZHAKMQYGPL-WNEJPSKBSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-17-23-4-2-3-5-24(23)29-30(17)16-18-6-8-20(9-7-18)26(32)31-25(10-11-33-31)21-12-19(15-28)13-22(27)14-21/h2-5,12-14,18,20,25H,6-11,16H2,1H3/t18?,20?,25-/m0/s1.
What are the key properties of 3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 446.53 g/mol, XLogP of 5.07, 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-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 172581608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).