1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine

C29H28F3N5O2 — CID 89264822

About 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine

1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine (PubChem CID 89264822) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine
• PubChem CID: 89264822
• Molecular Formula: C29H28F3N5O2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.22
• IUPAC Name: 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine
• SMILES: C=Cc1nn(C)c2cncc(-c3ccc(NC(=C)Nc4ccc(OC5CCOCC5)c(C(F)(F)F)c4)cc3)c12
• InChI: InChI=1S/C29H28F3N5O2/c1-4-25-28-23(16-33-17-26(28)37(3)36-25)19-5-7-20(8-6-19)34-18(2)35-21-9-10-27(24(15-21)29(30,31)32)39-22-11-13-38-14-12-22/h4-10,15-17,22,34-35H,1-2,11-14H2,3H3
• InChIKey: YYUKWEPKTVAIMD-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 73.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

The IUPAC name of 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine (CID 89264822) is 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine.

What is the SMILES notation for 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

The canonical SMILES for 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine is C=Cc1nn(C)c2cncc(-c3ccc(NC(=C)Nc4ccc(OC5CCOCC5)c(C(F)(F)F)c4)cc3)c12.

What is the InChIKey of 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

The InChIKey is YYUKWEPKTVAIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-4-25-28-23(16-33-17-26(28)37(3)36-25)19-5-7-20(8-6-19)34-18(2)35-21-9-10-27(24(15-21)29(30,31)32)39-22-11-13-38-14-12-22/h4-10,15-17,22,34-35H,1-2,11-14H2,3H3.

What are the key properties of 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine?

1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine has a molecular weight of 535.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(3-ethenyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-1-N'-[4-(oxan-4-yloxy)-3-(trifluoromethyl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 89264822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).