1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

C22H19F3N6O3S — CID 24798447

IUPAC1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cc(CS(C)(=O)=O)nc21
InChIInChI=1S/C22H19F3N6O3S/c1-31-20-18(11-27-31)17(10-16(28-20)12-35(2,33)34)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)
InChIKeyTWRUMWNCERKOAY-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea

1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 24798447) has the molecular formula C22H19F3N6O3S and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID24798447
Molecular FormulaC22H19F3N6O3S
Molecular Weight504.49 g/mol
Exact Mass504.12
IUPAC Name1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cc(CS(C)(=O)=O)nc21
InChIInChI=1S/C22H19F3N6O3S/c1-31-20-18(11-27-31)17(10-16(28-20)12-35(2,33)34)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)
InChIKeyTWRUMWNCERKOAY-UHFFFAOYSA-N
XLogP4.24
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 24798447) is 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccn4)cc3)cc(CS(C)(=O)=O)nc21.
What is the InChIKey of 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is TWRUMWNCERKOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O3S/c1-31-20-18(11-27-31)17(10-16(28-20)12-35(2,33)34)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-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 504.49 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-methyl-6-(methylsulfonylmethyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 24798447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).