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

C19H19F5N6 — CID 162753268

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
SMILESC/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(N(C)C)cc1N
InChIInChI=1S/C19H19F5N6/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/h4-9H,10,25H2,1-3H3/b28-11+
InChIKeyJOEIJLLIEHXMHB-IPBVOBEMSA-N
MW426.39 g/mol
LogP4.42
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

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 (PubChem CID 162753268) has the molecular formula C19H19F5N6 and a molecular weight of 426.39 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.

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
PubChem CID162753268
Molecular FormulaC19H19F5N6
Molecular Weight426.39 g/mol
Exact Mass426.16
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
SMILESC/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(N(C)C)cc1N
InChIInChI=1S/C19H19F5N6/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/h4-9H,10,25H2,1-3H3/b28-11+
InChIKeyJOEIJLLIEHXMHB-IPBVOBEMSA-N
XLogP4.42
TPSA72.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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?
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 (CID 162753268) 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.
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?
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 is C/C(=N\c1cc2cnn(CC(F)(F)C(F)(F)F)c2cn1)c1ccc(N(C)C)cc1N.
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?
The InChIKey is JOEIJLLIEHXMHB-IPBVOBEMSA-N. The full InChI is InChI=1S/C19H19F5N6/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/h4-9H,10,25H2,1-3H3/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?
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 has a molecular weight of 426.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 162753268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).