carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten

C54H70F2N15O7SW- — CID 160904110

About carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten

carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten (PubChem CID 160904110) has the molecular formula C54H70F2N15O7SW- and a molecular weight of 1295.15 g/mol. Its IUPAC name is carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten.

Molecular Properties

• Compound Name: carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten
• PubChem CID: 160904110
• Molecular Formula: C54H70F2N15O7SW-
• Molecular Weight: 1295.15 g/mol
• Exact Mass: 1294.48
• IUPAC Name: carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten
• SMILES: CCOC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CC2CC(F)(F)C2)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)O)C1.[CH3-].[W]
• InChI: InChI=1S/C22H27N5O4S.C18H23F2N5O.C13H17N5O2.CH3.W/c1-4-31-22(28)17-6-5-12-26(14-17)25(3)20-19-11-13-27(21(19)24-15-23-20)32(29,30)18-9-7-16(2)8-10-18;1-24(17-14-4-5-21-16(14)22-11-23-17)25-6-2-3-13(10-25)15(26)7-12-8-18(19,20)9-12;1-17(18-6-2-3-9(7-18)13(19)20)12-10-4-5-14-11(10)15-8-16-12;;/h7-11,13,15,17H,4-6,12,14H2,1-3H3;4-5,11-13H,2-3,6-10H2,1H3,(H,21,22,23);4-5,8-9H,2-3,6-7H2,1H3,(H,19,20)(H,14,15,16);1H3;/q;;;-1
• InChIKey: DKDDNNUTZQUFFB-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 248.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1295.15
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten?

The IUPAC name of carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten (CID 160904110) is carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten.

What is the SMILES notation for carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten?

The canonical SMILES for carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten is CCOC(=O)C1CCCN(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CC2CC(F)(F)C2)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)O)C1.[CH3-].[W].

What is the InChIKey of carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten?

The InChIKey is DKDDNNUTZQUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S.C18H23F2N5O.C13H17N5O2.CH3.W/c1-4-31-22(28)17-6-5-12-26(14-17)25(3)20-19-11-13-27(21(19)24-15-23-20)32(29,30)18-9-7-16(2)8-10-18;1-24(17-14-4-5-21-16(14)22-11-23-17)25-6-2-3-13(10-25)15(26)7-12-8-18(19,20)9-12;1-17(18-6-2-3-9(7-18)13(19)20)12-10-4-5-14-11(10)15-8-16-12;;/h7-11,13,15,17H,4-6,12,14H2,1-3H3;4-5,11-13H,2-3,6-10H2,1H3,(H,21,22,23);4-5,8-9H,2-3,6-7H2,1H3,(H,19,20)(H,14,15,16);1H3;/q;;;-1;.

What are the key properties of carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten?

carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten has a molecular weight of 1295.15 g/mol, XLogP of 7.18, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;2-(3,3-difluorocyclobutyl)-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]ethanone;ethyl 1-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylate;1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxylic acid;tungsten is sourced from PubChem (CID 160904110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).