N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

C20H18BrFN4O4 — CID 155625947

IUPACN-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(Br)c3F)n(C)c2C)COC1
InChIInChI=1S/C20H18BrFN4O4/c1-5-20(8-30-9-20)25-19(29)16(27)13-10(2)15(26(4)11(13)3)18(28)24-12-6-7-23-17(21)14(12)22/h1,6-7H,8-9H2,2-4H3,(H,25,29)(H,23,24,28)
InChIKeyOOIJLKTWTRVEEG-UHFFFAOYSA-N
MW477.29 g/mol
LogP1.89
Rot. Bonds5

About N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide

N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 155625947) has the molecular formula C20H18BrFN4O4 and a molecular weight of 477.29 g/mol. Its IUPAC name is N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID155625947
Molecular FormulaC20H18BrFN4O4
Molecular Weight477.29 g/mol
Exact Mass476.05
IUPAC NameN-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
SMILESC#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(Br)c3F)n(C)c2C)COC1
InChIInChI=1S/C20H18BrFN4O4/c1-5-20(8-30-9-20)25-19(29)16(27)13-10(2)15(26(4)11(13)3)18(28)24-12-6-7-23-17(21)14(12)22/h1,6-7H,8-9H2,2-4H3,(H,25,29)(H,23,24,28)
InChIKeyOOIJLKTWTRVEEG-UHFFFAOYSA-N
XLogP1.89
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155177230
4-[2-[(1-ethynyl-3-fluoro-3-methylcyclobutyl)amino]-2-oxoacetyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 157097908
N-(3-cyano-4-methylphenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155705769
(4R)-N-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]-7-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatetracyclo[4.3.0.02,4.03,5]nona-6,8-diene-9-carboxamide
CID 166891325
N-(6-fluoro-3-pyridinyl)-1,3,5-trimethyl-4-[2-oxo-2-(prop-2-ynylamino)acetyl]pyrrole-2-carboxamide
CID 130408508
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
1,3,5-trimethyl-4-[2-oxo-2-(pyridin-2-ylamino)acetyl]-N-phenylpyrrole-2-carboxamide
CID 130408738
[[2-[5-[(3-cyano-4-fluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]-(3-ethynyloxetan-3-yl)amino]methyl 2,2-dimethylpropanoate
CID 155169333
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide
CID 155204570
tert-butyl N-(2-bromo-3-fluoro-4-pyridinyl)carbamate
CID 118295548
N-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155925320

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide (CID 155625947) is N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is C#CC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccnc(Br)c3F)n(C)c2C)COC1.
What is the InChIKey of N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is OOIJLKTWTRVEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O4/c1-5-20(8-30-9-20)25-19(29)16(27)13-10(2)15(26(4)11(13)3)18(28)24-12-6-7-23-17(21)14(12)22/h1,6-7H,8-9H2,2-4H3,(H,25,29)(H,23,24,28).
What are the key properties of N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide?
N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 477.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-fluoro-4-pyridinyl)-4-[2-[(3-ethynyloxetan-3-yl)amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 155625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).