1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H20F3N5O2 — CID 24798626

IUPAC1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2cnn(C)c2n1
InChIInChI=1S/C23H20F3N5O2/c1-31-21-20(12-27-31)19(11-18(28-21)13-33-2)14-6-8-16(9-7-14)29-22(32)30-17-5-3-4-15(10-17)23(24,25)26/h3-12H,13H2,1-2H3,(H2,29,30,32)
InChIKeyANZNZKXMKQPXJC-UHFFFAOYSA-N
MW455.44 g/mol
LogP5.44
Rot. Bonds5

About 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 24798626) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID24798626
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2cnn(C)c2n1
InChIInChI=1S/C23H20F3N5O2/c1-31-21-20(12-27-31)19(11-18(28-21)13-33-2)14-6-8-16(9-7-14)29-22(32)30-17-5-3-4-15(10-17)23(24,25)26/h3-12H,13H2,1-2H3,(H2,29,30,32)
InChIKeyANZNZKXMKQPXJC-UHFFFAOYSA-N
XLogP5.44
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 24798626) is 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is COCc1cc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2cnn(C)c2n1.
What is the InChIKey of 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ANZNZKXMKQPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-31-21-20(12-27-31)19(11-18(28-21)13-33-2)14-6-8-16(9-7-14)29-22(32)30-17-5-3-4-15(10-17)23(24,25)26/h3-12H,13H2,1-2H3,(H2,29,30,32).
What are the key properties of 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 455.44 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24798626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).