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

C49H47ClF5N13O3S — CID 161152753

IUPAC1-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
SMILESC.CC(C)=C(Cl)N(C)C.Cn1ccc2cc(-c3nc4ccc(F)nc4s3)cnc21.Cn1ccc2cc(C(=O)Nc3ccc(F)nc3F)cnc21.Cn1ccc2cc(C(=O)O)cnc21.Nc1ccc(F)nc1F
InChIInChI=1S/C14H10F2N4O.C14H9FN4S.C9H8N2O2.C6H12ClN.C5H4F2N2.CH4/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;/h2-7H,1H3,(H,18,21);2-7H,1H3;2-5H,1H3,(H,12,13);1-4H3;1-2H,8H2;1H4
InChIKeyUOWZJVPRVVQDRE-UHFFFAOYSA-N
MW1028.51 g/mol
LogP10.77
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-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

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 (PubChem CID 161152753) has the molecular formula C49H47ClF5N13O3S and a molecular weight of 1028.51 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-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.

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-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
PubChem CID161152753
Molecular FormulaC49H47ClF5N13O3S
Molecular Weight1028.51 g/mol
Exact Mass1027.33
IUPAC Name1-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
SMILESC.CC(C)=C(Cl)N(C)C.Cn1ccc2cc(-c3nc4ccc(F)nc4s3)cnc21.Cn1ccc2cc(C(=O)Nc3ccc(F)nc3F)cnc21.Cn1ccc2cc(C(=O)O)cnc21.Nc1ccc(F)nc1F
InChIInChI=1S/C14H10F2N4O.C14H9FN4S.C9H8N2O2.C6H12ClN.C5H4F2N2.CH4/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;/h2-7H,1H3,(H,18,21);2-7H,1H3;2-5H,1H3,(H,12,13);1-4H3;1-2H,8H2;1H4
InChIKeyUOWZJVPRVVQDRE-UHFFFAOYSA-N
XLogP10.77
TPSA200.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.51
LogP ≤ 510.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-N-[2-(dimethylamino)ethyl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide;3-[2-[4-[(2-aminophenyl)carbamoyl]anilino]-1,3-thiazol-4-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid;N-(2-aminophenyl)-2-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;N-(2-aminophenyl)-3-fluoro-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;N-[2-(dimethylamino)ethyl]-2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-6-carboxamide;2-fluoro-N-methyl-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;3-fluoro-N-methyl-4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-yl]amino]benzamide;2-methyl-3-[2-[4-(methylcarbamoyl)anilino]-1,3-thiazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 157406449
(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
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
[(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
3-acetamido-N-[(2-amino-1,3-benzothiazol-6-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;3-acetamido-N-[(2-methyl-1,3-benzothiazol-6-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-8-carboxamide;3-acetamido-2-phenylimidazo[1,2-a]pyridine-8-carboxylic acid;methyl 3-acetamido-2-phenylimidazo[1,2-a]pyridine-8-carboxylate;methyl 3-amino-2-phenylimidazo[1,2-a]pyridine-8-carboxylate
CID 161032833
2-(2-Methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxamide;2-(2-methylimidazo[1,2-a]pyridin-3-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 161215632
4-[(2-Chloro-1-methylpyrrole-3-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid;methane;4-[(1-methylimidazole-4-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid;2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrazine-2-carbonylamino)thiophene-3-carboxylic acid;2-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-4-(pyrimidine-5-carbonylamino)thiophene-3-carboxylic acid;4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]-2-pyrazin-2-ylthiophene-3-carboxylic acid
CID 161396258
[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-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?
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-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) is 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.
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-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?
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-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 is C.CC(C)=C(Cl)N(C)C.Cn1ccc2cc(-c3nc4ccc(F)nc4s3)cnc21.Cn1ccc2cc(C(=O)Nc3ccc(F)nc3F)cnc21.Cn1ccc2cc(C(=O)O)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-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?
The InChIKey is UOWZJVPRVVQDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N4O.C14H9FN4S.C9H8N2O2.C6H12ClN.C5H4F2N2.CH4/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;/h2-7H,1H3,(H,18,21);2-7H,1H3;2-5H,1H3,(H,12,13);1-4H3;1-2H,8H2;1H4.
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-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?
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 has a molecular weight of 1028.51 g/mol, XLogP of 10.77, 5 rotatable bonds, 3 hydrogen bond donors, and 15 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-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 is sourced from PubChem (CID 161152753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).