(5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

C27H30FN7O4 — CID 174500528

About (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde

(5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174500528) has the molecular formula C27H30FN7O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

• Compound Name: (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
• PubChem CID: 174500528
• Molecular Formula: C27H30FN7O4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.23
• IUPAC Name: (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde
• SMILES: CN1CCC(O)(C2CC(c3ccc(-c4ccc(N5C[C@H](Cn6ccnn6)OC5C=O)cc4F)cn3)=NO2)CC1
• InChI: InChI=1S/C27H30FN7O4/c1-33-9-6-27(37,7-10-33)25-13-24(31-39-25)23-5-2-18(14-29-23)21-4-3-19(12-22(21)28)35-16-20(38-26(35)17-36)15-34-11-8-30-32-34/h2-5,8,11-12,14,17,20,25-26,37H,6-7,9-10,13,15-16H2,1H3/t20-,25?,26?/m0/s1
• InChIKey: UQMLHDDCCQRRNG-WOEOTAOXSA-N
• XLogP: 1.86
• TPSA: 118.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?

The IUPAC name of (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174500528) is (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde.

What is the SMILES notation for (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?

The canonical SMILES for (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is CN1CCC(O)(C2CC(c3ccc(-c4ccc(N5C[C@H](Cn6ccnn6)OC5C=O)cc4F)cn3)=NO2)CC1.

What is the InChIKey of (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?

The InChIKey is UQMLHDDCCQRRNG-WOEOTAOXSA-N. The full InChI is InChI=1S/C27H30FN7O4/c1-33-9-6-27(37,7-10-33)25-13-24(31-39-25)23-5-2-18(14-29-23)21-4-3-19(12-22(21)28)35-16-20(38-26(35)17-36)15-34-11-8-30-32-34/h2-5,8,11-12,14,17,20,25-26,37H,6-7,9-10,13,15-16H2,1H3/t20-,25?,26?/m0/s1.

What are the key properties of (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde?

(5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 535.58 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[3-fluoro-4-[6-[5-(4-hydroxy-1-methylpiperidin-4-yl)-4,5-dihydro-1,2-oxazol-3-yl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174500528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).