ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate

C26H21ClF2N2O3 — CID 58838259

IUPACethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cc(F)ccc2F)n1
InChIInChI=1S/C26H21ClF2N2O3/c1-3-33-26(32)22-5-4-6-25(30-22)31-16(2)7-11-23(31)20-14-18(27)8-12-24(20)34-15-17-13-19(28)9-10-21(17)29/h4-14H,3,15H2,1-2H3
InChIKeyCMFCPNSIMHTTBD-UHFFFAOYSA-N
MW482.91 g/mol
LogP6.54
Rot. Bonds7

About ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate

ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate (PubChem CID 58838259) has the molecular formula C26H21ClF2N2O3 and a molecular weight of 482.91 g/mol. Its IUPAC name is ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate
PubChem CID58838259
Molecular FormulaC26H21ClF2N2O3
Molecular Weight482.91 g/mol
Exact Mass482.12
IUPAC Nameethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cc(F)ccc2F)n1
InChIInChI=1S/C26H21ClF2N2O3/c1-3-33-26(32)22-5-4-6-25(30-22)31-16(2)7-11-23(31)20-14-18(27)8-12-24(20)34-15-17-13-19(28)9-10-21(17)29/h4-14H,3,15H2,1-2H3
InChIKeyCMFCPNSIMHTTBD-UHFFFAOYSA-N
XLogP6.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate (CID 58838259) is ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cc(F)ccc2F)n1.
What is the InChIKey of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
The InChIKey is CMFCPNSIMHTTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O3/c1-3-33-26(32)22-5-4-6-25(30-22)31-16(2)7-11-23(31)20-14-18(27)8-12-24(20)34-15-17-13-19(28)9-10-21(17)29/h4-14H,3,15H2,1-2H3.
What are the key properties of ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate?
ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate has a molecular weight of 482.91 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[5-chloro-2-[(2,5-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 58838259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).