4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

C30H25ClF4N2O4 — CID 158952279

IUPAC4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C30H25ClF4N2O4/c1-28(2)15-41-27-19(28)14-24(37-26(27)17-6-7-21(32)20(31)12-17)29(39,30(33,34)35)9-8-22(38)18-11-16-5-4-10-36-25(16)23(13-18)40-3/h4-7,10-14,39H,8-9,15H2,1-3H3
InChIKeyJLOSEMQVCXIOMI-UHFFFAOYSA-N
MW588.99 g/mol
LogP7.18
Rot. Bonds7

About 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one

4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (PubChem CID 158952279) has the molecular formula C30H25ClF4N2O4 and a molecular weight of 588.99 g/mol. Its IUPAC name is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.

Molecular Properties

Compound Name4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
PubChem CID158952279
Molecular FormulaC30H25ClF4N2O4
Molecular Weight588.99 g/mol
Exact Mass588.14
IUPAC Name4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one
SMILESCOc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C30H25ClF4N2O4/c1-28(2)15-41-27-19(28)14-24(37-26(27)17-6-7-21(32)20(31)12-17)29(39,30(33,34)35)9-8-22(38)18-11-16-5-4-10-36-25(16)23(13-18)40-3/h4-7,10-14,39H,8-9,15H2,1-3H3
InChIKeyJLOSEMQVCXIOMI-UHFFFAOYSA-N
XLogP7.18
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.99
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one with MolForge

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Related Compounds

US11420976, Example 30
CID 156809842
US11420976, Example 16
CID 156809888
US11420976, Example 11
CID 156809935
US11420976, Example 6
CID 156809951
US11420976, Example 5
CID 156809961
US11420976, Example 10
CID 163633832
US11420976, Example 17
CID 165436685
US11420976, Example 50
CID 165436711
US11420976, Example 59d
CID 165436720
N-[(2S)-2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
CID 156896242
8-methoxy-3-methyl-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
CID 168823525
8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]-3-(trifluoromethyl)quinoline-6-carboxamide
CID 168823538

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?
The IUPAC name of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one (CID 158952279) is 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one.
What is the SMILES notation for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?
The canonical SMILES for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is COc1cc(C(=O)CCC(O)(c2cc3c(c(-c4ccc(F)c(Cl)c4)n2)OCC3(C)C)C(F)(F)F)cc2cccnc12.
What is the InChIKey of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?
The InChIKey is JLOSEMQVCXIOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF4N2O4/c1-28(2)15-41-27-19(28)14-24(37-26(27)17-6-7-21(32)20(31)12-17)29(39,30(33,34)35)9-8-22(38)18-11-16-5-4-10-36-25(16)23(13-18)40-3/h4-7,10-14,39H,8-9,15H2,1-3H3.
What are the key properties of 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one?
4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one has a molecular weight of 588.99 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-chloro-4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-5,5,5-trifluoro-4-hydroxy-1-(8-methoxyquinolin-6-yl)pentan-1-one is sourced from PubChem (CID 158952279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).