1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid

C48H45ClF5N13O3S+2 — CID 160623223

IUPAC1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid
SMILESCC(C)=C(Cl)N(C)C.C[N+]1=CCc2cc(C(=O)Nc3ccc(F)nc3F)cnc21.C[N+]1=CCc2cc(C(=O)O)cnc21.Cn1ccc2cc(-c3nc4ccc(F)nc4s3)cnc21.Nc1ccc(F)nc1F
InChIInChI=1S/C14H10F2N4O.C14H9FN4S.C9H8N2O2.C6H12ClN.C5H4F2N2/c1-20-5-4-8-6-9(7-17-13(8)20)14(21)18-10-2-3-11(15)19-12(10)16;1-19-5-4-8-6-9(7-16-12(8)19)13-17-10-2-3-11(15)18-14(10)20-13;1-11-3-2-6-4-7(9(12)13)5-10-8(6)11;1-5(2)6(7)8(3)4;6-4-2-1-3(8)5(7)9-4/h2-3,5-7H,4H2,1H3;2-7H,1H3;3-5H,2H2,1H3;1-4H3;1-2H,8H2/p+2
InChIKeyHFKJREKZRIREMT-UHFFFAOYSA-P
MW1014.49 g/mol
LogP8.95
Rot. Bonds5

About 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid

1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid (PubChem CID 160623223) has the molecular formula C48H45ClF5N13O3S+2 and a molecular weight of 1014.49 g/mol. Its IUPAC name is 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid
PubChem CID160623223
Molecular FormulaC48H45ClF5N13O3S+2
Molecular Weight1014.49 g/mol
Exact Mass1013.31
IUPAC Name1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid
SMILESCC(C)=C(Cl)N(C)C.C[N+]1=CCc2cc(C(=O)Nc3ccc(F)nc3F)cnc21.C[N+]1=CCc2cc(C(=O)O)cnc21.Cn1ccc2cc(-c3nc4ccc(F)nc4s3)cnc21.Nc1ccc(F)nc1F
InChIInChI=1S/C14H10F2N4O.C14H9FN4S.C9H8N2O2.C6H12ClN.C5H4F2N2/c1-20-5-4-8-6-9(7-17-13(8)20)14(21)18-10-2-3-11(15)19-12(10)16;1-19-5-4-8-6-9(7-16-12(8)19)13-17-10-2-3-11(15)18-14(10)20-13;1-11-3-2-6-4-7(9(12)13)5-10-8(6)11;1-5(2)6(7)8(3)4;6-4-2-1-3(8)5(7)9-4/h2-3,5-7H,4H2,1H3;2-7H,1H3;3-5H,2H2,1H3;1-4H3;1-2H,8H2/p+2
InChIKeyHFKJREKZRIREMT-UHFFFAOYSA-P
XLogP8.95
TPSA196.84 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.49
LogP ≤ 58.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid with MolForge

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Related Compounds

(2-fluoro-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-imidazo[1,2-a]pyridin-6-ylmethanone;2-fluoro-4-phenyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;imidazo[1,2-a]pyridine-6-carboxylic acid
CID 158278012
bis(N-(2-amino-3-pyridinyl)-4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide);4-[(4-imidazo[1,2-a]pyridin-3-yl-1,3-thiazol-2-yl)amino]benzoic acid;pyridine-2,3-diamine
CID 159235428
[2-chloro-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-imidazo[1,2-a]pyridin-6-ylmethanone;2-chloro-4-(3-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;imidazo[1,2-a]pyridine-6-carboxylic acid;hydrochloride
CID 159434450
[(4R)-2-chloro-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-imidazo[1,2-a]pyridin-6-ylmethanone;(4R)-2-chloro-4-(4-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;imidazo[1,2-a]pyridine-6-carboxylic acid
CID 160855828
[(4S)-2-chloro-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-imidazo[1,2-a]pyridin-6-ylmethanone;(4S)-2-chloro-4-(4-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;imidazo[1,2-a]pyridine-6-carboxylic acid
CID 160855829
1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridine-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;methane;1-methylpyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 161152753
[2-fluoro-4-(2-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-imidazo[1,2-a]pyridin-6-ylmethanone;2-fluoro-4-(2-fluorophenyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;imidazo[1,2-a]pyridine-6-carboxylic acid
CID 161770937
2-[(1-Methylimidazole-4-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;4-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-(pyridine-3-carbonylamino)thiophene-3-carboxylic acid;2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-4-pyrazin-2-ylthiophene-3-carboxylic acid
CID 161868079

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid?
The IUPAC name of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid (CID 160623223) is 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid.
What is the SMILES notation for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid?
The canonical SMILES for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid is CC(C)=C(Cl)N(C)C.C[N+]1=CCc2cc(C(=O)Nc3ccc(F)nc3F)cnc21.C[N+]1=CCc2cc(C(=O)O)cnc21.Cn1ccc2cc(-c3nc4ccc(F)nc4s3)cnc21.Nc1ccc(F)nc1F.
What is the InChIKey of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid?
The InChIKey is HFKJREKZRIREMT-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H10F2N4O.C14H9FN4S.C9H8N2O2.C6H12ClN.C5H4F2N2/c1-20-5-4-8-6-9(7-17-13(8)20)14(21)18-10-2-3-11(15)19-12(10)16;1-19-5-4-8-6-9(7-16-12(8)19)13-17-10-2-3-11(15)18-14(10)20-13;1-11-3-2-6-4-7(9(12)13)5-10-8(6)11;1-5(2)6(7)8(3)4;6-4-2-1-3(8)5(7)9-4/h2-3,5-7H,4H2,1H3;2-7H,1H3;3-5H,2H2,1H3;1-4H3;1-2H,8H2/p+2.
What are the key properties of 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid?
1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid has a molecular weight of 1014.49 g/mol, XLogP of 8.95, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N,2-trimethylprop-1-en-1-amine;2,6-difluoropyridin-3-amine;N-(2,6-difluoro-3-pyridinyl)-1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxamide;5-fluoro-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridine;1-methyl-3H-pyrrolo[2,3-b]pyridin-1-ium-5-carboxylic acid is sourced from PubChem (CID 160623223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).