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

C30H25Cl2F3N4O3 — CID 138591443

IUPAC6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cncc2Cl)c1C1=CC2(CCN(c3ccc4nc(C(=O)O)cc(C(F)(F)F)c4c3)CC2)C1
InChIInChI=1S/C30H25Cl2F3N4O3/c1-15(2)27-24(26(38-42-27)25-20(31)13-36-14-21(25)32)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,5-8,12H2,1-2H3,(H,40,41)
InChIKeyAFOOMDKFFNXGIW-UHFFFAOYSA-N
MW617.46 g/mol
LogP8.51
Rot. Bonds5

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

6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138591443) has the molecular formula C30H25Cl2F3N4O3 and a molecular weight of 617.46 g/mol. Its IUPAC name is 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-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-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID138591443
Molecular FormulaC30H25Cl2F3N4O3
Molecular Weight617.46 g/mol
Exact Mass616.13
IUPAC Name6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCC(C)c1onc(-c2c(Cl)cncc2Cl)c1C1=CC2(CCN(c3ccc4nc(C(=O)O)cc(C(F)(F)F)c4c3)CC2)C1
InChIInChI=1S/C30H25Cl2F3N4O3/c1-15(2)27-24(26(38-42-27)25-20(31)13-36-14-21(25)32)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,5-8,12H2,1-2H3,(H,40,41)
InChIKeyAFOOMDKFFNXGIW-UHFFFAOYSA-N
XLogP8.51
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.46
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-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-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-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-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138591443) is 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-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-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-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-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is CC(C)c1onc(-c2c(Cl)cncc2Cl)c1C1=CC2(CCN(c3ccc4nc(C(=O)O)cc(C(F)(F)F)c4c3)CC2)C1.
What is the InChIKey of 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is AFOOMDKFFNXGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2F3N4O3/c1-15(2)27-24(26(38-42-27)25-20(31)13-36-14-21(25)32)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,5-8,12H2,1-2H3,(H,40,41).
What are the key properties of 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-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 617.46 g/mol, XLogP of 8.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-propan-2-yl-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 138591443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).