2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C44H35ClF6N16O6 — CID 161397052

IUPAC2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(ccn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)N=CC2
InChIInChI=1S/C22H17F3N8O3.C13H10ClF3N4O.C9H8N4O2/c1-12(32-8-7-15-17(32)19(35)33(11-26-2)21(36)31(15)3)18(34)30-16-6-4-5-14(29-16)13-9-27-20(28-10-13)22(23,24)25;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-10-5-13-8(14)6-3-4-11-7(6)12(2)9(13)15/h4-10,12H,11H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);4H,3,5H2,2H3
InChIKeyVTSVTEPLUBCZDK-UHFFFAOYSA-N
MW1033.31 g/mol
LogP5.25
Rot. Bonds9

About 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 161397052) has the molecular formula C44H35ClF6N16O6 and a molecular weight of 1033.31 g/mol. Its IUPAC name is 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID161397052
Molecular FormulaC44H35ClF6N16O6
Molecular Weight1033.31 g/mol
Exact Mass1032.25
IUPAC Name2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(ccn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)N=CC2
InChIInChI=1S/C22H17F3N8O3.C13H10ClF3N4O.C9H8N4O2/c1-12(32-8-7-15-17(32)19(35)33(11-26-2)21(36)31(15)3)18(34)30-16-6-4-5-14(29-16)13-9-27-20(28-10-13)22(23,24)25;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-10-5-13-8(14)6-3-4-11-7(6)12(2)9(13)15/h4-10,12H,11H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);4H,3,5H2,2H3
InChIKeyVTSVTEPLUBCZDK-UHFFFAOYSA-N
XLogP5.25
TPSA249.55 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.31
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

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4-[[5-(3,3,4-Trimethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279754
4-[[5-(4-Piperidin-1-ylpiperidin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279820
4-[[5-[4-[4-(Trifluoromethyl)piperidin-1-yl]piperidin-1-yl]pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86279823
4-[[5-(3-Propan-2-ylpiperazin-1-yl)-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304066
4-[[5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304218
4-[[5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
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7-cyclopentyl-2-[[5-(3,9-diazabicyclo[3.3.1]nonane-3-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 53377723
7-Cyclopentyl-2-[5-(1-oxo-octahydro-pyrido[1,2-a]pyrazin-2-yl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 67355176
7-Cyclohexyl-2-[5-(1-oxo-hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 67355554
7-Cyclohexyl-2-[5-(1-oxo-octahydro-pyrido[1,2-a]pyrazin-2-yl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 67380281

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 161397052) is 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CC(Cl)C(=O)Nc1cccc(-c2cnc(C(F)(F)F)nc2)n1.[C-]#[N+]Cn1c(=O)c2c(ccn2C(C)C(=O)Nc2cccc(-c3cnc(C(F)(F)F)nc3)n2)n(C)c1=O.[C-]#[N+]Cn1c(=O)c2c(n(C)c1=O)N=CC2.
What is the InChIKey of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VTSVTEPLUBCZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8O3.C13H10ClF3N4O.C9H8N4O2/c1-12(32-8-7-15-17(32)19(35)33(11-26-2)21(36)31(15)3)18(34)30-16-6-4-5-14(29-16)13-9-27-20(28-10-13)22(23,24)25;1-7(14)11(22)21-10-4-2-3-9(20-10)8-5-18-12(19-6-8)13(15,16)17;1-10-5-13-8(14)6-3-4-11-7(6)12(2)9(13)15/h4-10,12H,11H2,1,3H3,(H,29,30,34);2-7H,1H3,(H,20,21,22);4H,3,5H2,2H3.
What are the key properties of 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 1033.31 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;2-[3-(isocyanomethyl)-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[6-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propanamide;3-(isocyanomethyl)-1-methyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 161397052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).