1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea

C22H19F3N6O2 — CID 121416490

IUPAC1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NC(C)c4cccc(OC(F)(F)F)c4)ncc32)ccn1
InChIInChI=1S/C22H19F3N6O2/c1-13-8-17(6-7-26-13)31-19-12-27-20(10-16(19)11-28-31)30-21(32)29-14(2)15-4-3-5-18(9-15)33-22(23,24)25/h3-12,14H,1-2H3,(H2,27,29,30,32)
InChIKeyJFOPBDWHUQJNRH-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.91
Rot. Bonds5

About 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea

1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 121416490) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID121416490
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NC(C)c4cccc(OC(F)(F)F)c4)ncc32)ccn1
InChIInChI=1S/C22H19F3N6O2/c1-13-8-17(6-7-26-13)31-19-12-27-20(10-16(19)11-28-31)30-21(32)29-14(2)15-4-3-5-18(9-15)33-22(23,24)25/h3-12,14H,1-2H3,(H2,27,29,30,32)
InChIKeyJFOPBDWHUQJNRH-UHFFFAOYSA-N
XLogP4.91
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 ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea (CID 121416490) is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea is Cc1cc(-n2ncc3cc(NC(=O)NC(C)c4cccc(OC(F)(F)F)c4)ncc32)ccn1.
What is the InChIKey of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is JFOPBDWHUQJNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-13-8-17(6-7-26-13)31-19-12-27-20(10-16(19)11-28-31)30-21(32)29-14(2)15-4-3-5-18(9-15)33-22(23,24)25/h3-12,14H,1-2H3,(H2,27,29,30,32).
What are the key properties of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea?
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 456.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-[3-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 121416490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).