carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten — IUPAC name, SMILES, InChIKey & properties

Name: carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten

carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten (PubChem CID 158919967) has the molecular formula C57H66F6N15O8S2W- and a molecular weight of 1451.21 g/mol. Its IUPAC name is carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten.

Molecular Properties

Compound Name	carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten
PubChem CID	158919967
Molecular Formula	C57H66F6N15O8S2W-
Molecular Weight	1451.21 g/mol
Exact Mass	1450.41
IUPAC Name	carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten
SMILES	Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCCC(C(=O)CCC(F)(F)F)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCCC(C(=O)O)C4)ncnc32)cc1.O=C(CCC(F)(F)F)C1CCCN(Nc2ncnc3[nH]ccc23)C1.[CH3-].[W]
InChI	InChI=1S/C22H24F3N5O3S.C19H21N5O4S.C15H18F3N5O.CH3.W/c1-15-4-6-17(7-5-15)34(32,33)30-12-9-18-20(26-14-27-21(18)30)28-29-11-2-3-16(13-29)19(31)8-10-22(23,24)25;1-13-4-6-15(7-5-13)29(27,28)24-10-8-16-17(20-12-21-18(16)24)22-23-9-2-3-14(11-23)19(25)26;16-15(17,18)5-3-12(24)10-2-1-7-23(8-10)22-14-11-4-6-19-13(11)20-9-21-14;;/h4-7,9,12,14,16H,2-3,8,10-11,13H2,1H3,(H,26,27,28);4-8,10,12,14H,2-3,9,11H2,1H3,(H,25,26)(H,20,21,22);4,6,9-10H,1-3,5,7-8H2,(H2,19,20,21,22);1H3;/q;;;-1;
InChIKey	BQKXCYWCKAAQJF-UHFFFAOYSA-N
XLogP	9.38
TPSA	288.52 Å²
H-Bond Donors	5
H-Bond Acceptors	21
Rotatable Bonds	17
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.21
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Analyze carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten?

The IUPAC name of carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten (CID 158919967) is carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten.

What is the SMILES notation for carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten?

The canonical SMILES for carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten is Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCCC(C(=O)CCC(F)(F)F)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(NN4CCCC(C(=O)O)C4)ncnc32)cc1.O=C(CCC(F)(F)F)C1CCCN(Nc2ncnc3[nH]ccc23)C1.[CH3-].[W].

What is the InChIKey of carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten?

The InChIKey is BQKXCYWCKAAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O3S.C19H21N5O4S.C15H18F3N5O.CH3.W/c1-15-4-6-17(7-5-15)34(32,33)30-12-9-18-20(26-14-27-21(18)30)28-29-11-2-3-16(13-29)19(31)8-10-22(23,24)25;1-13-4-6-15(7-5-13)29(27,28)24-10-8-16-17(20-12-21-18(16)24)22-23-9-2-3-14(11-23)19(25)26;16-15(17,18)5-3-12(24)10-2-1-7-23(8-10)22-14-11-4-6-19-13(11)20-9-21-14;;/h4-7,9,12,14,16H,2-3,8,10-11,13H2,1H3,(H,26,27,28);4-8,10,12,14H,2-3,9,11H2,1H3,(H,25,26)(H,20,21,22);4,6,9-10H,1-3,5,7-8H2,(H2,19,20,21,22);1H3;/q;;;-1;.

What are the key properties of carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten?

Where does this data come from?

All data for carbanide;1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-3-carboxylic acid;4,4,4-trifluoro-1-[1-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]butan-1-one;4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one;tungsten is sourced from PubChem (CID 158919967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).