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

C30H25ClF2N4O4 — CID 138591593

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

6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 138591593) has the molecular formula C30H25ClF2N4O4 and a molecular weight of 579.00 g/mol. Its IUPAC name is 6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• PubChem CID: 138591593
• Molecular Formula: C30H25ClF2N4O4
• Molecular Weight: 579.00 g/mol
• Exact Mass: 578.15
• IUPAC Name: 6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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(-c6ncccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
• InChI: InChI=1S/C30H25ClF2N4O4/c31-20-2-1-9-34-25(20)26-24(27(41-36-26)16-3-4-16)17-14-30(15-17)7-10-37(11-8-30)18-5-6-21-19(12-18)23(40-29(32)33)13-22(35-21)28(38)39/h1-2,5-6,9,12-14,16,29H,3-4,7-8,10-11,15H2,(H,38,39)
• InChIKey: ZHLIDCKSNLBMRJ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 101.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.00
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (CID 138591593) is 6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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(-c6ncccc6Cl)noc5C5CC5)C4)CC3)ccc2n1.

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

The InChIKey is ZHLIDCKSNLBMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O4/c31-20-2-1-9-34-25(20)26-24(27(41-36-26)16-3-4-16)17-14-30(15-17)7-10-37(11-8-30)18-5-6-21-19(12-18)23(40-29(32)33)13-22(35-21)28(38)39/h1-2,5-6,9,12-14,16,29H,3-4,7-8,10-11,15H2,(H,38,39).

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

6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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 579.00 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-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 138591593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).