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

C30H23F5N4O3 — CID 138591716

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

6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138591716) has the molecular formula C30H23F5N4O3 and a molecular weight of 582.53 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• PubChem CID: 138591716
• Molecular Formula: C30H23F5N4O3
• Molecular Weight: 582.53 g/mol
• Exact Mass: 582.17
• IUPAC Name: 6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(F)cncc6F)noc5C5CC5)C4)CC3)ccc2n1
• InChI: InChI=1S/C30H23F5N4O3/c31-20-13-36-14-21(32)25(20)26-24(27(42-38-26)15-1-2-15)16-11-29(12-16)5-7-39(8-6-29)17-3-4-22-18(9-17)19(30(33,34)35)10-23(37-22)28(40)41/h3-4,9-11,13-15H,1-2,5-8,12H2,(H,40,41)
• InChIKey: HJWIWPYFOCMHJY-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 92.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.53
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138591716) is 6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

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

The canonical SMILES for 6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(F)cncc6F)noc5C5CC5)C4)CC3)ccc2n1.

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

The InChIKey is HJWIWPYFOCMHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N4O3/c31-20-13-36-14-21(32)25(20)26-24(27(42-38-26)15-1-2-15)16-11-29(12-16)5-7-39(8-6-29)17-3-4-22-18(9-17)19(30(33,34)35)10-23(37-22)28(40)41/h3-4,9-11,13-15H,1-2,5-8,12H2,(H,40,41).

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

6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 582.53 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-cyclopropyl-3-(3,5-difluoro-4-pyridinyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138591716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).