6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

C30H24Cl2F2N4O4 — CID 138591814

About 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 138591814) has the molecular formula C30H24Cl2F2N4O4 and a molecular weight of 613.45 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• PubChem CID: 138591814
• Molecular Formula: C30H24Cl2F2N4O4
• Molecular Weight: 613.45 g/mol
• Exact Mass: 612.11
• IUPAC Name: 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
• InChI: InChI=1S/C30H24Cl2F2N4O4/c31-19-13-35-14-20(32)25(19)26-24(27(42-37-26)15-1-2-15)16-11-30(12-16)5-7-38(8-6-30)17-3-4-21-18(9-17)23(41-29(33)34)10-22(36-21)28(39)40/h3-4,9-11,13-15,29H,1-2,5-8,12H2,(H,39,40)
• InChIKey: YIRPELGNXFSRBN-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.45
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The IUPAC name of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (CID 138591814) is 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1.

What is the InChIKey of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The InChIKey is YIRPELGNXFSRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2F2N4O4/c31-19-13-35-14-20(32)25(19)26-24(27(42-37-26)15-1-2-15)16-11-30(12-16)5-7-38(8-6-30)17-3-4-21-18(9-17)23(41-29(33)34)10-22(36-21)28(39)40/h3-4,9-11,13-15,29H,1-2,5-8,12H2,(H,39,40).

What are the key properties of 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid has a molecular weight of 613.45 g/mol, XLogP of 7.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 138591814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).