6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

C29H22Cl2F2N4O4 — CID 142582345

About 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 142582345) has the molecular formula C29H22Cl2F2N4O4 and a molecular weight of 599.42 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• PubChem CID: 142582345
• Molecular Formula: C29H22Cl2F2N4O4
• Molecular Weight: 599.42 g/mol
• Exact Mass: 598.10
• IUPAC Name: 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC(F)F)c2cc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)ccc2n1
• InChI: InChI=1S/C29H22Cl2F2N4O4/c30-20-9-34-10-21(31)25(20)26-16(27(41-36-26)13-1-2-13)5-4-15-18-11-37(12-19(15)18)14-3-6-22-17(7-14)24(40-29(32)33)8-23(35-22)28(38)39/h3-10,13,15,18-19,29H,1-2,11-12H2,(H,38,39)/b5-4+
• InChIKey: NAZPYSQHWFZDDC-SNAWJCMRSA-N
• XLogP: 7.16
• 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	599.42
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (CID 142582345) is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC(F)F)c2cc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)ccc2n1.

What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The InChIKey is NAZPYSQHWFZDDC-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H22Cl2F2N4O4/c30-20-9-34-10-21(31)25(20)26-16(27(41-36-26)13-1-2-13)5-4-15-18-11-37(12-19(15)18)14-3-6-22-17(7-14)24(40-29(32)33)8-23(35-22)28(38)39/h3-10,13,15,18-19,29H,1-2,11-12H2,(H,38,39)/b5-4+.

What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid has a molecular weight of 599.42 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 142582345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).