N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide

C20H20BrN3O3 — CID 170156411

IUPACN-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(Br)cc3)C2)cn1
InChIInChI=1S/C20H20BrN3O3/c1-27-18-8-5-15(12-22-18)20(26)23-17-10-11-24(13-17)19(25)9-4-14-2-6-16(21)7-3-14/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)/b9-4+
InChIKeyPIUXWNIGZKEDLG-RUDMXATFSA-N
MW430.30 g/mol
LogP2.90
Rot. Bonds5

About N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide

N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide (PubChem CID 170156411) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide
PubChem CID170156411
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC NameN-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide
SMILESCOc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(Br)cc3)C2)cn1
InChIInChI=1S/C20H20BrN3O3/c1-27-18-8-5-15(12-22-18)20(26)23-17-10-11-24(13-17)19(25)9-4-14-2-6-16(21)7-3-14/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)/b9-4+
InChIKeyPIUXWNIGZKEDLG-RUDMXATFSA-N
XLogP2.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide?
The IUPAC name of N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide (CID 170156411) is N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide is COc1ccc(C(=O)NC2CCN(C(=O)/C=C/c3ccc(Br)cc3)C2)cn1.
What is the InChIKey of N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide?
The InChIKey is PIUXWNIGZKEDLG-RUDMXATFSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-27-18-8-5-15(12-22-18)20(26)23-17-10-11-24(13-17)19(25)9-4-14-2-6-16(21)7-3-14/h2-9,12,17H,10-11,13H2,1H3,(H,23,26)/b9-4+.
What are the key properties of N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide?
N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(4-bromophenyl)prop-2-enoyl]pyrrolidin-3-yl]-6-methoxypyridine-3-carboxamide is sourced from PubChem (CID 170156411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).