carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten

C42H51F3N15O4W- — CID 159886264

IUPACcarbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten
SMILESCN(C)Cc1cc(C(=O)O)nc(C(F)(F)F)n1.[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(C2CCN(C(=O)c3cc(CN(C)C)nc(C)n3)CC2)C1.[CH3-].[W]
InChIInChI=1S/C32H38N12O2.C9H10F3N3O2.CH3.W/c1-21-35-24(17-40(3)4)14-26(36-21)30(46)41-12-10-25(11-13-41)42-19-32(20-42,18-33-2)43-16-23(15-34-43)27-6-5-7-28-37-31(39-44(27)28)38-29(45)22-8-9-22;1-15(2)4-5-3-6(7(16)17)14-8(13-5)9(10,11)12;;/h5-7,14-16,22,25H,8-13,17-20H2,1,3-4H3,(H,38,39,45);3H,4H2,1-2H3,(H,16,17);1H3;/q;;-1;
InChIKeyQSGULWORKSCPHV-UHFFFAOYSA-N
MW1070.80 g/mol
LogP4.04
Rot. Bonds12

About carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten

carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten (PubChem CID 159886264) has the molecular formula C42H51F3N15O4W- and a molecular weight of 1070.80 g/mol. Its IUPAC name is carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten.

Molecular Properties

Compound Namecarbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten
PubChem CID159886264
Molecular FormulaC42H51F3N15O4W-
Molecular Weight1070.80 g/mol
Exact Mass1070.37
IUPAC Namecarbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten
SMILESCN(C)Cc1cc(C(=O)O)nc(C(F)(F)F)n1.[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(C2CCN(C(=O)c3cc(CN(C)C)nc(C)n3)CC2)C1.[CH3-].[W]
InChIInChI=1S/C32H38N12O2.C9H10F3N3O2.CH3.W/c1-21-35-24(17-40(3)4)14-26(36-21)30(46)41-12-10-25(11-13-41)42-19-32(20-42,18-33-2)43-16-23(15-34-43)27-6-5-7-28-37-31(39-44(27)28)38-29(45)22-8-9-22;1-15(2)4-5-3-6(7(16)17)14-8(13-5)9(10,11)12;;/h5-7,14-16,22,25H,8-13,17-20H2,1,3-4H3,(H,38,39,45);3H,4H2,1-2H3,(H,16,17);1H3;/q;;-1;
InChIKeyQSGULWORKSCPHV-UHFFFAOYSA-N
XLogP4.04
TPSA200.36 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.80
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten with MolForge

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Related Compounds

{1-(1-{[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]carbonyl}piperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
CID 53380869
2-[3-[4-[6-(1-hydroxyethenyl)-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperazin-1-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67969082
[4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]methanone
CID 68237992
6-[4-[3-(Cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]piperazine-1-carbonyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 69675540
6-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]piperazine-1-carbonyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 69675779
[6-(hydroxymethyl)-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205858
2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902635
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
CID 118902703
N-[5-[1-[3-(cyanomethyl)-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 122667454
2-[3-[4-[2-[[Cyclopropyl(hydroxy)methyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]pyrazol-1-yl]-1-[1-[6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carbonyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
CID 138642605
1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 140600098
5-ethyl-1-[2-oxo-2-[(1R,3S,5R)-3-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 140679254

Frequently Asked Questions

What is the IUPAC name of carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten?
The IUPAC name of carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten (CID 159886264) is carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten.
What is the SMILES notation for carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten?
The canonical SMILES for carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten is CN(C)Cc1cc(C(=O)O)nc(C(F)(F)F)n1.[C-]#[N+]CC1(n2cc(-c3cccc4nc(NC(=O)C5CC5)nn34)cn2)CN(C2CCN(C(=O)c3cc(CN(C)C)nc(C)n3)CC2)C1.[CH3-].[W].
What is the InChIKey of carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten?
The InChIKey is QSGULWORKSCPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N12O2.C9H10F3N3O2.CH3.W/c1-21-35-24(17-40(3)4)14-26(36-21)30(46)41-12-10-25(11-13-41)42-19-32(20-42,18-33-2)43-16-23(15-34-43)27-6-5-7-28-37-31(39-44(27)28)38-29(45)22-8-9-22;1-15(2)4-5-3-6(7(16)17)14-8(13-5)9(10,11)12;;/h5-7,14-16,22,25H,8-13,17-20H2,1,3-4H3,(H,38,39,45);3H,4H2,1-2H3,(H,16,17);1H3;/q;;-1;.
What are the key properties of carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten?
carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten has a molecular weight of 1070.80 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;N-[5-[1-[1-[1-[6-[(dimethylamino)methyl]-2-methylpyrimidine-4-carbonyl]piperidin-4-yl]-3-(isocyanomethyl)azetidin-3-yl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide;6-[(dimethylamino)methyl]-2-(trifluoromethyl)pyrimidine-4-carboxylic acid;tungsten is sourced from PubChem (CID 159886264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).