1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde

C23H26F8N6O — CID 162753267

IUPAC1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde
SMILESC/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(N(C)C)cc1N.CC.O=CC(F)(F)F
InChIInChI=1S/C19H19F5N6.C2HF3O.C2H6/c1-11(14-5-4-13(29(2)3)7-15(14)25)28-17-6-12-8-27-30(16(12)9-26-17)10-18(20,21)19(22,23)24;3-2(4,5)1-6;1-2/h4-9H,10,25H2,1-3H3;1H;1-2H3/b28-11+;;
InChIKeyNWDDBKOQRBQJMH-PPUNEBOKSA-N
MW554.49 g/mol
LogP6.19
Rot. Bonds5

About 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde

1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde (PubChem CID 162753267) has the molecular formula C23H26F8N6O and a molecular weight of 554.49 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde
PubChem CID162753267
Molecular FormulaC23H26F8N6O
Molecular Weight554.49 g/mol
Exact Mass554.20
IUPAC Name1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde
SMILESC/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(N(C)C)cc1N.CC.O=CC(F)(F)F
InChIInChI=1S/C19H19F5N6.C2HF3O.C2H6/c1-11(14-5-4-13(29(2)3)7-15(14)25)28-17-6-12-8-27-30(16(12)9-26-17)10-18(20,21)19(22,23)24;3-2(4,5)1-6;1-2/h4-9H,10,25H2,1-3H3;1H;1-2H3/b28-11+;;
InChIKeyNWDDBKOQRBQJMH-PPUNEBOKSA-N
XLogP6.19
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde (CID 162753267) is 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde is C/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(N(C)C)cc1N.CC.O=CC(F)(F)F.
What is the InChIKey of 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is NWDDBKOQRBQJMH-PPUNEBOKSA-N. The full InChI is InChI=1S/C19H19F5N6.C2HF3O.C2H6/c1-11(14-5-4-13(29(2)3)7-15(14)25)28-17-6-12-8-27-30(16(12)9-26-17)10-18(20,21)19(22,23)24;3-2(4,5)1-6;1-2/h4-9H,10,25H2,1-3H3;1H;1-2H3/b28-11+;;.
What are the key properties of 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde?
1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 554.49 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-4-[C-methyl-N-[1-(2,2,3,3,3-pentafluoropropyl)pyrazolo[3,4-c]pyridin-5-yl]carbonimidoyl]benzene-1,3-diamine;ethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162753267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).