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

C30H24ClF3N4O3 — CID 138591982

IUPAC6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6ncccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C30H24ClF3N4O3/c31-21-2-1-9-35-25(21)26-24(27(41-37-26)16-3-4-16)17-14-29(15-17)7-10-38(11-8-29)18-5-6-22-19(12-18)20(30(32,33)34)13-23(36-22)28(39)40/h1-2,5-6,9,12-14,16H,3-4,7-8,10-11,15H2,(H,39,40)
InChIKeyKQBATTWANJDQJT-UHFFFAOYSA-N
MW580.99 g/mol
LogP7.61
Rot. Bonds5

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-(trifluoromethyl)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-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138591982) has the molecular formula C30H24ClF3N4O3 and a molecular weight of 580.99 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-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID138591982
Molecular FormulaC30H24ClF3N4O3
Molecular Weight580.99 g/mol
Exact Mass580.15
IUPAC Name6-[2-[3-(3-chloro-2-pyridinyl)-5-cyclopropyl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6ncccc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C30H24ClF3N4O3/c31-21-2-1-9-35-25(21)26-24(27(41-37-26)16-3-4-16)17-14-29(15-17)7-10-38(11-8-29)18-5-6-22-19(12-18)20(30(32,33)34)13-23(36-22)28(39)40/h1-2,5-6,9,12-14,16H,3-4,7-8,10-11,15H2,(H,39,40)
InChIKeyKQBATTWANJDQJT-UHFFFAOYSA-N
XLogP7.61
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.99
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(trifluoromethyl)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-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138591982) 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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(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-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is KQBATTWANJDQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N4O3/c31-21-2-1-9-35-25(21)26-24(27(41-37-26)16-3-4-16)17-14-29(15-17)7-10-38(11-8-29)18-5-6-22-19(12-18)20(30(32,33)34)13-23(36-22)28(39)40/h1-2,5-6,9,12-14,16H,3-4,7-8,10-11,15H2,(H,39,40).
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-(trifluoromethyl)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-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 580.99 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138591982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).