3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide

C22H20Cl2N4O3 — CID 54395194

IUPAC3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CO)c2Cl)cn1
InChIInChI=1S/C22H20Cl2N4O3/c1-14(30)27-20-8-4-15(11-25-20)5-9-21(31)26-12-16-3-2-10-28(16)19-7-6-18(23)17(13-29)22(19)24/h2-11,29H,12-13H2,1H3,(H,26,31)(H,25,27,30)
InChIKeyVJLGTWXHCWSUDY-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.96
Rot. Bonds7

About 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide

3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide (PubChem CID 54395194) has the molecular formula C22H20Cl2N4O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide
PubChem CID54395194
Molecular FormulaC22H20Cl2N4O3
Molecular Weight459.33 g/mol
Exact Mass458.09
IUPAC Name3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CO)c2Cl)cn1
InChIInChI=1S/C22H20Cl2N4O3/c1-14(30)27-20-8-4-15(11-25-20)5-9-21(31)26-12-16-3-2-10-28(16)19-7-6-18(23)17(13-29)22(19)24/h2-11,29H,12-13H2,1H3,(H,26,31)(H,25,27,30)
InChIKeyVJLGTWXHCWSUDY-UHFFFAOYSA-N
XLogP3.96
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
CID 18321930
4-[3-[[1-[2,4-dichloro-3-(chloromethyl)phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide
CID 54189227
(E)-3-(6-amino-3-pyridinyl)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide
CID 18321779
(E)-3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-diacetamido-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]prop-2-enamide;dihydrochloride
CID 45265286
4-[(E)-3-[[1-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 18321794
4-[3-[[1-[3-[2-(1H-benzimidazol-4-yloxy)-2-methoxyethyl]-2,4-dichlorophenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 67635930
(E)-N-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 10722608
ethyl 5-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
CID 54573301
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[3-[(3-bromo-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide;hydrochloride
CID 10349736
4-[3-[[1-[2,4-dichloro-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 54379105
ethyl 4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]benzoate
CID 18321876
3-(6-acetamido-3-pyridinyl)-N-[2-[3-[[2-amino-3-(methylamino)phenoxy]methyl]-2,4-dichloro-N-methylanilino]-2-oxoethyl]prop-2-enamide
CID 70244665

Frequently Asked Questions

What is the IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide (CID 54395194) is 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide is CC(=O)Nc1ccc(C=CC(=O)NCc2cccn2-c2ccc(Cl)c(CO)c2Cl)cn1.
What is the InChIKey of 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide?
The InChIKey is VJLGTWXHCWSUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O3/c1-14(30)27-20-8-4-15(11-25-20)5-9-21(31)26-12-16-3-2-10-28(16)19-7-6-18(23)17(13-29)22(19)24/h2-11,29H,12-13H2,1H3,(H,26,31)(H,25,27,30).
What are the key properties of 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide?
3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide has a molecular weight of 459.33 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetamido-3-pyridinyl)-N-[[1-[2,4-dichloro-3-(hydroxymethyl)phenyl]pyrrol-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 54395194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).