ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate

C18H15ClF3NO2 — CID 122623820

IUPACethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2cc(-c3c(C(F)F)ccc(Cl)c3F)cnc21
InChIInChI=1S/C18H15ClF3NO2/c1-2-25-18(24)12-4-3-9-7-10(8-23-16(9)12)14-11(17(21)22)5-6-13(19)15(14)20/h5-8,12,17H,2-4H2,1H3
InChIKeyNKZCKNIQJPXZDN-UHFFFAOYSA-N
MW369.77 g/mol
LogP5.07
Rot. Bonds4

About ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate

ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate (PubChem CID 122623820) has the molecular formula C18H15ClF3NO2 and a molecular weight of 369.77 g/mol. Its IUPAC name is ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
PubChem CID122623820
Molecular FormulaC18H15ClF3NO2
Molecular Weight369.77 g/mol
Exact Mass369.07
IUPAC Nameethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate
SMILESCCOC(=O)C1CCc2cc(-c3c(C(F)F)ccc(Cl)c3F)cnc21
InChIInChI=1S/C18H15ClF3NO2/c1-2-25-18(24)12-4-3-9-7-10(8-23-16(9)12)14-11(17(21)22)5-6-13(19)15(14)20/h5-8,12,17H,2-4H2,1H3
InChIKeyNKZCKNIQJPXZDN-UHFFFAOYSA-N
XLogP5.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.77
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate with MolForge

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Related Compounds

(3aR,4R,9aS,E)-6-chloro-4-(2-(5-(3-(trifluoromethyl)phenyl)pyridin-2-yl)vinyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432770
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-6,8-difluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432772
(3aR,4R,9aS,E)-4-(2-(5-(3-chlorophenyl)pyridin-2-yl)vinyl)-7,8-difluoro-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432783
(3aR,4R,9aS,E)-6-chloro-4-(2-(5-(3-fluorophenyl)pyridin-2-yl)vinyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one
CID 44432798
Ethyl 2-(3-chloro-5-(trifluoromethyl)pyridin-2-yl)acetate
CID 50998866
Ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)cyclohexane-1-carboxylate
CID 71190290
4-(4-chlorophenyl)-3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2(5H)-furanone
CID 2768670
3-Chloro-2-[1-(4-chlorophenyl)-1-methoxycarbonyl-methyl]-5-trifluoromethylpyridine
CID 18327273
ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-4-fluoro-3,5-dihydro-2H-pyridine-6-carboxylate
CID 19851764
Ethyl 4-(13-chloro-2-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2,3,4,5-tetrahydropyridine-6-carboxylate
CID 19851767
(4S)-4-tert-butyl-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-pyridinyl]oxolan-2-one
CID 58626767
Diethyl 2-[3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]phenyl]propanedioate
CID 68297548

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate (CID 122623820) is ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate is CCOC(=O)C1CCc2cc(-c3c(C(F)F)ccc(Cl)c3F)cnc21.
What is the InChIKey of ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
The InChIKey is NKZCKNIQJPXZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO2/c1-2-25-18(24)12-4-3-9-7-10(8-23-16(9)12)14-11(17(21)22)5-6-13(19)15(14)20/h5-8,12,17H,2-4H2,1H3.
What are the key properties of ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate?
ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate has a molecular weight of 369.77 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-7-carboxylate is sourced from PubChem (CID 122623820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).