1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C22H19F3N6O2 — CID 24798625

IUPAC1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOCc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cnn(C)c2n1
InChIInChI=1S/C22H19F3N6O2/c1-31-20-18(11-27-31)17(10-16(28-20)12-33-2)13-3-5-15(6-4-13)29-21(32)30-19-9-14(7-8-26-19)22(23,24)25/h3-11H,12H2,1-2H3,(H2,26,29,30,32)
InChIKeyVCRHZIXCSHTRAA-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.84
Rot. Bonds5

About 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 24798625) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID24798625
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCOCc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cnn(C)c2n1
InChIInChI=1S/C22H19F3N6O2/c1-31-20-18(11-27-31)17(10-16(28-20)12-33-2)13-3-5-15(6-4-13)29-21(32)30-19-9-14(7-8-26-19)22(23,24)25/h3-11H,12H2,1-2H3,(H2,26,29,30,32)
InChIKeyVCRHZIXCSHTRAA-UHFFFAOYSA-N
XLogP4.84
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 24798625) is 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is COCc1cc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2cnn(C)c2n1.
What is the InChIKey of 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is VCRHZIXCSHTRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-31-20-18(11-27-31)17(10-16(28-20)12-33-2)13-3-5-15(6-4-13)29-21(32)30-19-9-14(7-8-26-19)22(23,24)25/h3-11H,12H2,1-2H3,(H2,26,29,30,32).
What are the key properties of 1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[6-(methoxymethyl)-1-methylpyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 456.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 24798625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).