carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten

C20H28F3N6OW- — CID 159553089

IUPACcarbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten
SMILESO=C(NCC(F)(F)F)C1CCC2(CC1)CCN(Nc1ncnc3[nH]ccc13)CC2.[CH3-].[W]
InChIInChI=1S/C19H25F3N6O.CH3.W/c20-19(21,22)11-24-17(29)13-1-4-18(5-2-13)6-9-28(10-7-18)27-16-14-3-8-23-15(14)25-12-26-16;;/h3,8,12-13H,1-2,4-7,9-11H2,(H,24,29)(H2,23,25,26,27);1H3;/q;-1;
InChIKeyYVAADCWRFCORGM-UHFFFAOYSA-N
MW609.32 g/mol
LogP3.68
Rot. Bonds4

About carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten

carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten (PubChem CID 159553089) has the molecular formula C20H28F3N6OW- and a molecular weight of 609.32 g/mol. Its IUPAC name is carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten.

Molecular Properties

Compound Namecarbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten
PubChem CID159553089
Molecular FormulaC20H28F3N6OW-
Molecular Weight609.32 g/mol
Exact Mass609.18
IUPAC Namecarbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten
SMILESO=C(NCC(F)(F)F)C1CCC2(CC1)CCN(Nc1ncnc3[nH]ccc13)CC2.[CH3-].[W]
InChIInChI=1S/C19H25F3N6O.CH3.W/c20-19(21,22)11-24-17(29)13-1-4-18(5-2-13)6-9-28(10-7-18)27-16-14-3-8-23-15(14)25-12-26-16;;/h3,8,12-13H,1-2,4-7,9-11H2,(H,24,29)(H2,23,25,26,27);1H3;/q;-1;
InChIKeyYVAADCWRFCORGM-UHFFFAOYSA-N
XLogP3.68
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.32
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten with MolForge

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Related Compounds

4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)morpholine-2-carboxamide
CID 122432366
4-[[(4S)-4-(2,2,2-trifluoroethylcarbamoyl)azepan-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032831
4-[[(3R)-3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032790
1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 123985967
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide
CID 123668531
1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 146014294
6-methyl-1-(3H-pyrrolo[2,3-c][2,7]naphthyridin-9-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 140632553
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxamide
CID 170510670
2-[[4-[hydrazinyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methyl]cyclohexyl]methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 123577809
1-(5,7,8,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,11-hexaen-13-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 140686247

Frequently Asked Questions

What is the IUPAC name of carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten?
The IUPAC name of carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten (CID 159553089) is carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten.
What is the SMILES notation for carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten?
The canonical SMILES for carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten is O=C(NCC(F)(F)F)C1CCC2(CC1)CCN(Nc1ncnc3[nH]ccc13)CC2.[CH3-].[W].
What is the InChIKey of carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten?
The InChIKey is YVAADCWRFCORGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O.CH3.W/c20-19(21,22)11-24-17(29)13-1-4-18(5-2-13)6-9-28(10-7-18)27-16-14-3-8-23-15(14)25-12-26-16;;/h3,8,12-13H,1-2,4-7,9-11H2,(H,24,29)(H2,23,25,26,27);1H3;/q;-1;.
What are the key properties of carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten?
carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten has a molecular weight of 609.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-N-(2,2,2-trifluoroethyl)-3-azaspiro[5.5]undecane-9-carboxamide;tungsten is sourced from PubChem (CID 159553089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).