2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide

C31H29N5O3 — CID 166774329

IUPAC2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide
SMILESC=C(C(=O)Nc1ccc(C(=O)N2CCCC2)nc1)c1cc(-c2cncc(Oc3ccccc3)c2)ccc1NC
InChIInChI=1S/C31H29N5O3/c1-21(30(37)35-24-11-13-29(34-19-24)31(38)36-14-6-7-15-36)27-17-22(10-12-28(27)32-2)23-16-26(20-33-18-23)39-25-8-4-3-5-9-25/h3-5,8-13,16-20,32H,1,6-7,14-15H2,2H3,(H,35,37)
InChIKeyHNCQSKBVRQWHLB-UHFFFAOYSA-N
MW519.61 g/mol
LogP5.87
Rot. Bonds8

About 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide

2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide (PubChem CID 166774329) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide
PubChem CID166774329
Molecular FormulaC31H29N5O3
Molecular Weight519.61 g/mol
Exact Mass519.23
IUPAC Name2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide
SMILESC=C(C(=O)Nc1ccc(C(=O)N2CCCC2)nc1)c1cc(-c2cncc(Oc3ccccc3)c2)ccc1NC
InChIInChI=1S/C31H29N5O3/c1-21(30(37)35-24-11-13-29(34-19-24)31(38)36-14-6-7-15-36)27-17-22(10-12-28(27)32-2)23-16-26(20-33-18-23)39-25-8-4-3-5-9-25/h3-5,8-13,16-20,32H,1,6-7,14-15H2,2H3,(H,35,37)
InChIKeyHNCQSKBVRQWHLB-UHFFFAOYSA-N
XLogP5.87
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2-phenoxyanilino)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182693
(5-anilino-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 109181859
6-methyl-N-[3-[2-(methylamino)-5-pyridin-3-ylphenyl]buta-1,3-dien-2-yl]pyridin-3-amine
CID 142333772
azepan-1-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109196797
N-(6-cyano-3-pyridinyl)-3-ethyl-6-(5-phenoxy-3-pyridinyl)-1,2-dihydroquinoline-4-carboxamide
CID 123874819
5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-(5-phenoxy-3-pyridinyl)-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 158399370
N-(6-phenoxy-3-pyridinyl)-1-(pyrazine-2-carbonyl)piperidine-4-carboxamide
CID 72851940
5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-N-[6-(3-ethylpentanoyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(3-ethylpentanoyl)-3-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(3-ethylpentanoyl)-3-pyridinyl]-5-(5-phenoxy-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-(3-ethylpentanoyl)-3-pyridinyl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 158393432
5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89451266
azepan-1-yl-[5-(2-phenoxyanilino)-3-pyridinyl]methanone
CID 109241297
[5-(2-chloroanilino)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109181885
[5-(methylamino)-2-pyridinyl]-(1,4-oxazepan-4-yl)methanone
CID 113436167

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide (CID 166774329) is 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide is C=C(C(=O)Nc1ccc(C(=O)N2CCCC2)nc1)c1cc(-c2cncc(Oc3ccccc3)c2)ccc1NC.
What is the InChIKey of 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide?
The InChIKey is HNCQSKBVRQWHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-21(30(37)35-24-11-13-29(34-19-24)31(38)36-14-6-7-15-36)27-17-22(10-12-28(27)32-2)23-16-26(20-33-18-23)39-25-8-4-3-5-9-25/h3-5,8-13,16-20,32H,1,6-7,14-15H2,2H3,(H,35,37).
What are the key properties of 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide?
2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide has a molecular weight of 519.61 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)-5-(5-phenoxy-3-pyridinyl)phenyl]-N-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 166774329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).