1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine

C20H21F2N3O2 — CID 67396635

IUPAC1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2c[nH]c(-c3cccnc3F)c2F)c(OC)c1
InChIInChI=1S/C20H21F2N3O2/c1-25(11-13-6-7-15(26-2)9-17(13)27-3)12-14-10-24-19(18(14)21)16-5-4-8-23-20(16)22/h4-10,24H,11-12H2,1-3H3
InChIKeyOISSQZAPWYLHSR-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.00
Rot. Bonds7

About 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine

1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine (PubChem CID 67396635) has the molecular formula C20H21F2N3O2 and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine
PubChem CID67396635
Molecular FormulaC20H21F2N3O2
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC Name1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine
SMILESCOc1ccc(CN(C)Cc2c[nH]c(-c3cccnc3F)c2F)c(OC)c1
InChIInChI=1S/C20H21F2N3O2/c1-25(11-13-6-7-15(26-2)9-17(13)27-3)12-14-10-24-19(18(14)21)16-5-4-8-23-20(16)22/h4-10,24H,11-12H2,1-3H3
InChIKeyOISSQZAPWYLHSR-UHFFFAOYSA-N
XLogP4.00
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine (CID 67396635) is 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine is COc1ccc(CN(C)Cc2c[nH]c(-c3cccnc3F)c2F)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine?
The InChIKey is OISSQZAPWYLHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2/c1-25(11-13-6-7-15(26-2)9-17(13)27-3)12-14-10-24-19(18(14)21)16-5-4-8-23-20(16)22/h4-10,24H,11-12H2,1-3H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine?
1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine has a molecular weight of 373.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1H-pyrrol-3-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 67396635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).