methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate

C18H15BrFN3O2 — CID 129314211

IUPACmethyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)cn1Cc1nc(Br)ccc1N
InChIInChI=1S/C18H15BrFN3O2/c1-25-18(24)16-8-12(11-2-4-13(20)5-3-11)9-23(16)10-15-14(21)6-7-17(19)22-15/h2-9H,10,21H2,1H3
InChIKeyDPRZGRVXZAHBLE-UHFFFAOYSA-N
MW404.24 g/mol
LogP3.87
Rot. Bonds4

About methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate

methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate (PubChem CID 129314211) has the molecular formula C18H15BrFN3O2 and a molecular weight of 404.24 g/mol. Its IUPAC name is methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate
PubChem CID129314211
Molecular FormulaC18H15BrFN3O2
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC Namemethyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)cn1Cc1nc(Br)ccc1N
InChIInChI=1S/C18H15BrFN3O2/c1-25-18(24)16-8-12(11-2-4-13(20)5-3-11)9-23(16)10-15-14(21)6-7-17(19)22-15/h2-9H,10,21H2,1H3
InChIKeyDPRZGRVXZAHBLE-UHFFFAOYSA-N
XLogP3.87
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate (CID 129314211) is methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)cn1Cc1nc(Br)ccc1N.
What is the InChIKey of methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate?
The InChIKey is DPRZGRVXZAHBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O2/c1-25-18(24)16-8-12(11-2-4-13(20)5-3-11)9-23(16)10-15-14(21)6-7-17(19)22-15/h2-9H,10,21H2,1H3.
What are the key properties of methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate?
methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate has a molecular weight of 404.24 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-amino-6-bromo-2-pyridinyl)methyl]-4-(4-fluorophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 129314211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).