3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile

C25H26FN7O2 — CID 168823463

IUPAC3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1C#N
InChIInChI=1S/C25H26FN7O2/c1-16-20(14-27)11-19(12-21(16)26)22-5-10-35-33(22)25(34)18-3-7-31(8-4-18)23-13-24(30-15-29-23)32-9-6-28-17(32)2/h6,9,11-13,15,18,22H,3-5,7-8,10H2,1-2H3/t22-/m0/s1
InChIKeyIBHZZYMRASZWFN-QFIPXVFZSA-N
MW475.53 g/mol
LogP3.41
Rot. Bonds4

About 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile

3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (PubChem CID 168823463) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
PubChem CID168823463
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1C#N
InChIInChI=1S/C25H26FN7O2/c1-16-20(14-27)11-19(12-21(16)26)22-5-10-35-33(22)25(34)18-3-7-31(8-4-18)23-13-24(30-15-29-23)32-9-6-28-17(32)2/h6,9,11-13,15,18,22H,3-5,7-8,10H2,1-2H3/t22-/m0/s1
InChIKeyIBHZZYMRASZWFN-QFIPXVFZSA-N
XLogP3.41
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile with MolForge

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Related Compounds

5-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile
CID 170957540
3-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172462859
US11897876, Example 11
CID 168823429
US11897876, Example 3
CID 168823434
US11897876, Example 7
CID 168823438
US11897876, Example 10
CID 168823442
US11897876, Example 1
CID 168823451
US11897876, Example 13
CID 168823454
US11897876, Example 14
CID 168823459
US11897876, Example 12
CID 168823462
US11897876, Example 8
CID 168823464
5-[(3S)-2-[1-(6-fluoropyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 162376377

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile (CID 168823463) is 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is Cc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(-n4ccnc4C)ncn3)CC2)cc1C#N.
What is the InChIKey of 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
The InChIKey is IBHZZYMRASZWFN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-16-20(14-27)11-19(12-21(16)26)22-5-10-35-33(22)25(34)18-3-7-31(8-4-18)23-13-24(30-15-29-23)32-9-6-28-17(32)2/h6,9,11-13,15,18,22H,3-5,7-8,10H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile?
3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile has a molecular weight of 475.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-5-[(3S)-2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 168823463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).