4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C36H34Cl2F2N4O6 — CID 143519114

About 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 143519114) has the molecular formula C36H34Cl2F2N4O6 and a molecular weight of 727.59 g/mol. Its IUPAC name is 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• PubChem CID: 143519114
• Molecular Formula: C36H34Cl2F2N4O6
• Molecular Weight: 727.59 g/mol
• Exact Mass: 726.18
• IUPAC Name: 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
• SMILES: COCCCc1cc(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCN(C(=O)O)C2)C2CC2)c(Cl)cn1
• InChI: InChI=1S/C36H34Cl2F2N4O6/c1-48-14-2-3-23-15-22(29(37)17-41-23)18-44(24-6-7-24)35(45)28-19-43(36(46)47)13-12-27(28)21-4-8-25(9-5-21)49-20-26-16-32(42-50-26)33-30(39)10-11-31(40)34(33)38/h4-5,8-11,15-17,24H,2-3,6-7,12-14,18-20H2,1H3,(H,46,47)
• InChIKey: GTWRWPDOFJACGZ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 118.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.59
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The IUPAC name of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 143519114) is 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is COCCCc1cc(CN(C(=O)C2=C(c3ccc(OCc4cc(-c5c(F)ccc(F)c5Cl)no4)cc3)CCN(C(=O)O)C2)C2CC2)c(Cl)cn1.

What is the InChIKey of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

The InChIKey is GTWRWPDOFJACGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2F2N4O6/c1-48-14-2-3-23-15-22(29(37)17-41-23)18-44(24-6-7-24)35(45)28-19-43(36(46)47)13-12-27(28)21-4-8-25(9-5-21)49-20-26-16-32(42-50-26)33-30(39)10-11-31(40)34(33)38/h4-5,8-11,15-17,24H,2-3,6-7,12-14,18-20H2,1H3,(H,46,47).

What are the key properties of 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?

4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 727.59 g/mol, XLogP of 7.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]phenyl]-5-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl-cyclopropylcarbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 143519114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).