6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

C29H24Cl2F2N4O4 — CID 155091011

About 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 155091011) has the molecular formula C29H24Cl2F2N4O4 and a molecular weight of 601.44 g/mol. Its IUPAC name is 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• PubChem CID: 155091011
• Molecular Formula: C29H24Cl2F2N4O4
• Molecular Weight: 601.44 g/mol
• Exact Mass: 600.11
• IUPAC Name: 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC(F)F)c2cc(N3CCC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)CC3)ccc2n1
• InChI: InChI=1S/C29H24Cl2F2N4O4/c30-20-13-34-14-21(31)25(20)26-18(27(41-36-26)16-2-3-16)5-1-15-7-9-37(10-8-15)17-4-6-22-19(11-17)24(40-29(32)33)12-23(35-22)28(38)39/h1,4-6,11-16,29H,2-3,7-10H2,(H,38,39)
• InChIKey: WUHBNKSTKPJYQP-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.44
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The IUPAC name of 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (CID 155091011) is 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC(F)F)c2cc(N3CCC(C=Cc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)CC3)ccc2n1.

What is the InChIKey of 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The InChIKey is WUHBNKSTKPJYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2F2N4O4/c30-20-13-34-14-21(31)25(20)26-18(27(41-36-26)16-2-3-16)5-1-15-7-9-37(10-8-15)17-4-6-22-19(11-17)24(40-29(32)33)12-23(35-22)28(38)39/h1,4-6,11-16,29H,2-3,7-10H2,(H,38,39).

What are the key properties of 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid has a molecular weight of 601.44 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 155091011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).