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

C31H25Cl2F3N4O3 — CID 138591695

IUPAC6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCC1(c2onc(-c3c(Cl)cncc3Cl)c2C2=CC3(CCN(c4ccc5nc(C(=O)O)cc(C(F)(F)F)c5c4)CC3)C2)CC1
InChIInChI=1S/C31H25Cl2F3N4O3/c1-29(4-5-29)27-24(26(39-43-27)25-20(32)14-37-15-21(25)33)16-12-30(13-16)6-8-40(9-7-30)17-2-3-22-18(10-17)19(31(34,35)36)11-23(38-22)28(41)42/h2-3,10-12,14-15H,4-9,13H2,1H3,(H,41,42)
InChIKeyMUMBFDCDONXXQU-UHFFFAOYSA-N
MW629.47 g/mol
LogP8.43
Rot. Bonds5

About 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138591695) has the molecular formula C31H25Cl2F3N4O3 and a molecular weight of 629.47 g/mol. Its IUPAC name is 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID138591695
Molecular FormulaC31H25Cl2F3N4O3
Molecular Weight629.47 g/mol
Exact Mass628.13
IUPAC Name6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESCC1(c2onc(-c3c(Cl)cncc3Cl)c2C2=CC3(CCN(c4ccc5nc(C(=O)O)cc(C(F)(F)F)c5c4)CC3)C2)CC1
InChIInChI=1S/C31H25Cl2F3N4O3/c1-29(4-5-29)27-24(26(39-43-27)25-20(32)14-37-15-21(25)33)16-12-30(13-16)6-8-40(9-7-30)17-2-3-22-18(10-17)19(31(34,35)36)11-23(38-22)28(41)42/h2-3,10-12,14-15H,4-9,13H2,1H3,(H,41,42)
InChIKeyMUMBFDCDONXXQU-UHFFFAOYSA-N
XLogP8.43
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.47
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138591695) is 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is CC1(c2onc(-c3c(Cl)cncc3Cl)c2C2=CC3(CCN(c4ccc5nc(C(=O)O)cc(C(F)(F)F)c5c4)CC3)C2)CC1.
What is the InChIKey of 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is MUMBFDCDONXXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3N4O3/c1-29(4-5-29)27-24(26(39-43-27)25-20(32)14-37-15-21(25)33)16-12-30(13-16)6-8-40(9-7-30)17-2-3-22-18(10-17)19(31(34,35)36)11-23(38-22)28(41)42/h2-3,10-12,14-15H,4-9,13H2,1H3,(H,41,42).
What are the key properties of 6-[2-[3-(3,5-dichloro-4-pyridinyl)-5-(1-methylcyclopropyl)-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-(1-methylcyclopropyl)-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 629.47 g/mol, XLogP of 8.43, 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-(1-methylcyclopropyl)-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 138591695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).