5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine

C19H21ClF2N2 — CID 123248447

IUPAC5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine
SMILESCCC(C)=CC=Cc1c(C)[nH]c(CC)c1-c1nc(F)c(Cl)cc1F
InChIInChI=1S/C19H21ClF2N2/c1-5-11(3)8-7-9-13-12(4)23-16(6-2)17(13)18-15(21)10-14(20)19(22)24-18/h7-10,23H,5-6H2,1-4H3
InChIKeyGCSRUSKGHJBYSK-UHFFFAOYSA-N
MW350.84 g/mol
LogP6.25
Rot. Bonds5

About 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine

5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine (PubChem CID 123248447) has the molecular formula C19H21ClF2N2 and a molecular weight of 350.84 g/mol. Its IUPAC name is 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine.

Molecular Properties

Compound Name5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine
PubChem CID123248447
Molecular FormulaC19H21ClF2N2
Molecular Weight350.84 g/mol
Exact Mass350.14
IUPAC Name5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine
SMILESCCC(C)=CC=Cc1c(C)[nH]c(CC)c1-c1nc(F)c(Cl)cc1F
InChIInChI=1S/C19H21ClF2N2/c1-5-11(3)8-7-9-13-12(4)23-16(6-2)17(13)18-15(21)10-14(20)19(22)24-18/h7-10,23H,5-6H2,1-4H3
InChIKeyGCSRUSKGHJBYSK-UHFFFAOYSA-N
XLogP6.25
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.84
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine?
The IUPAC name of 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine (CID 123248447) is 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine.
What is the SMILES notation for 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine?
The canonical SMILES for 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine is CCC(C)=CC=Cc1c(C)[nH]c(CC)c1-c1nc(F)c(Cl)cc1F.
What is the InChIKey of 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine?
The InChIKey is GCSRUSKGHJBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF2N2/c1-5-11(3)8-7-9-13-12(4)23-16(6-2)17(13)18-15(21)10-14(20)19(22)24-18/h7-10,23H,5-6H2,1-4H3.
What are the key properties of 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine?
5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine has a molecular weight of 350.84 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-ethyl-5-methyl-4-(4-methylhexa-1,3-dienyl)-1H-pyrrol-3-yl]-3,6-difluoropyridine is sourced from PubChem (CID 123248447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).