3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile

C27H28FN7O2 — CID 168823438

IUPAC3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
SMILESCc1nc(C2CC2)cn1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C27H28FN7O2/c1-17-32-23(19-2-3-19)15-34(17)26-13-25(30-16-31-26)33-7-4-20(5-8-33)27(36)35-24(6-9-37-35)21-10-18(14-29)11-22(28)12-21/h10-13,15-16,19-20,24H,2-9H2,1H3/t24-/m0/s1
InChIKeyZHIIXNPKIOJEEI-DEOSSOPVSA-N
MW501.57 g/mol
LogP3.98
Rot. Bonds5

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

3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile (PubChem CID 168823438) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
PubChem CID168823438
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
SMILESCc1nc(C2CC2)cn1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1
InChIInChI=1S/C27H28FN7O2/c1-17-32-23(19-2-3-19)15-34(17)26-13-25(30-16-31-26)33-7-4-20(5-8-33)27(36)35-24(6-9-37-35)21-10-18(14-29)11-22(28)12-21/h10-13,15-16,19-20,24H,2-9H2,1H3/t24-/m0/s1
InChIKeyZHIIXNPKIOJEEI-DEOSSOPVSA-N
XLogP3.98
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

Example 36
CID 135389214
3-[(3S)-2-[1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172462859
2-[3-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-4-yl]acetonitrile
CID 172450335
US11897876, Example 6
CID 168823426
US11897876, Example 11
CID 168823429
US11897876, Example 3
CID 168823434
US11897876, Example 4
CID 168823437
US11897876, Example 10
CID 168823442
US11897876, Example 1
CID 168823451
US11897876, Example 13
CID 168823454
US11897876, Example 12
CID 168823462
US11897876, Example 2
CID 168823463

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile (CID 168823438) is 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile is Cc1nc(C2CC2)cn1-c1cc(N2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)ncn1.
What is the InChIKey of 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
The InChIKey is ZHIIXNPKIOJEEI-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-17-32-23(19-2-3-19)15-34(17)26-13-25(30-16-31-26)33-7-4-20(5-8-33)27(36)35-24(6-9-37-35)21-10-18(14-29)11-22(28)12-21/h10-13,15-16,19-20,24H,2-9H2,1H3/t24-/m0/s1.
What are the key properties of 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile has a molecular weight of 501.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 168823438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).