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

C28H30FN7O2 — CID 168823464

IUPAC5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(-n4cc(C5CC5)nc4C)ncn3)CC2)cc1C#N
InChIInChI=1S/C28H30FN7O2/c1-17-22(14-30)11-21(12-23(17)29)25-7-10-38-36(25)28(37)20-5-8-34(9-6-20)26-13-27(32-16-31-26)35-15-24(19-3-4-19)33-18(35)2/h11-13,15-16,19-20,25H,3-10H2,1-2H3/t25-/m0/s1
InChIKeyVPCWZEUJAOFVIP-VWLOTQADSA-N
MW515.59 g/mol
LogP4.29
Rot. Bonds5

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

5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile (PubChem CID 168823464) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile
PubChem CID168823464
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile
SMILESCc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(-n4cc(C5CC5)nc4C)ncn3)CC2)cc1C#N
InChIInChI=1S/C28H30FN7O2/c1-17-22(14-30)11-21(12-23(17)29)25-7-10-38-36(25)28(37)20-5-8-34(9-6-20)26-13-27(32-16-31-26)35-15-24(19-3-4-19)33-18(35)2/h11-13,15-16,19-20,25H,3-10H2,1-2H3/t25-/m0/s1
InChIKeyVPCWZEUJAOFVIP-VWLOTQADSA-N
XLogP4.29
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
The IUPAC name of 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile (CID 168823464) is 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
The canonical SMILES for 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile is Cc1c(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(-n4cc(C5CC5)nc4C)ncn3)CC2)cc1C#N.
What is the InChIKey of 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
The InChIKey is VPCWZEUJAOFVIP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-17-22(14-30)11-21(12-23(17)29)25-7-10-38-36(25)28(37)20-5-8-34(9-6-20)26-13-27(32-16-31-26)35-15-24(19-3-4-19)33-18(35)2/h11-13,15-16,19-20,25H,3-10H2,1-2H3/t25-/m0/s1.
What are the key properties of 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile?
5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile has a molecular weight of 515.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-[1-[6-(4-cyclopropyl-2-methylimidazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]-3-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 168823464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).