ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate

C23H23F2N3O2 — CID 19065054

IUPACethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2CCNCC2)[nH]c(-c2ccc(F)c(F)c2)c1-c1ccncc1
InChIInChI=1S/C23H23F2N3O2/c1-2-30-23(29)20-19(14-5-9-26-10-6-14)22(16-3-4-17(24)18(25)13-16)28-21(20)15-7-11-27-12-8-15/h3-6,9-10,13,15,27-28H,2,7-8,11-12H2,1H3
InChIKeyUIHXYSCMMLBLCL-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.67
Rot. Bonds5

About ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate

ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate (PubChem CID 19065054) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
PubChem CID19065054
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Nameethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2CCNCC2)[nH]c(-c2ccc(F)c(F)c2)c1-c1ccncc1
InChIInChI=1S/C23H23F2N3O2/c1-2-30-23(29)20-19(14-5-9-26-10-6-14)22(16-3-4-17(24)18(25)13-16)28-21(20)15-7-11-27-12-8-15/h3-6,9-10,13,15,27-28H,2,7-8,11-12H2,1H3
InChIKeyUIHXYSCMMLBLCL-UHFFFAOYSA-N
XLogP4.67
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

Tropisetron
CID 656665
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer
CID 3033818
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Dolasetron mesylate
CID 60654
Nortropisetron
CID 10199314
(1-butylpiperidin-4-yl)methyl 1H-indole-3-carboxylate
CID 10852772

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate (CID 19065054) is ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C2CCNCC2)[nH]c(-c2ccc(F)c(F)c2)c1-c1ccncc1.
What is the InChIKey of ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The InChIKey is UIHXYSCMMLBLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c1-2-30-23(29)20-19(14-5-9-26-10-6-14)22(16-3-4-17(24)18(25)13-16)28-21(20)15-7-11-27-12-8-15/h3-6,9-10,13,15,27-28H,2,7-8,11-12H2,1H3.
What are the key properties of ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-difluorophenyl)-2-piperidin-4-yl-4-pyridin-4-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 19065054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).