1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C22H18F4N6O2 — CID 123255433

IUPAC1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOCC(NC(=O)Nc1cc2[nH]nc(-c3ccc(C(F)(F)F)nc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C22H18F4N6O2/c1-34-11-17(12-2-5-14(23)6-3-12)29-21(33)30-19-8-16-15(10-28-19)20(32-31-16)13-4-7-18(27-9-13)22(24,25)26/h2-10,17H,11H2,1H3,(H,31,32)(H2,28,29,30,33)
InChIKeyYIXAHVFLJBURKX-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.69
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 123255433) has the molecular formula C22H18F4N6O2 and a molecular weight of 474.42 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
PubChem CID123255433
Molecular FormulaC22H18F4N6O2
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Name1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
SMILESCOCC(NC(=O)Nc1cc2[nH]nc(-c3ccc(C(F)(F)F)nc3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C22H18F4N6O2/c1-34-11-17(12-2-5-14(23)6-3-12)29-21(33)30-19-8-16-15(10-28-19)20(32-31-16)13-4-7-18(27-9-13)22(24,25)26/h2-10,17H,11H2,1H3,(H,31,32)(H2,28,29,30,33)
InChIKeyYIXAHVFLJBURKX-UHFFFAOYSA-N
XLogP4.69
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 123255433) is 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is COCC(NC(=O)Nc1cc2[nH]nc(-c3ccc(C(F)(F)F)nc3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
The InChIKey is YIXAHVFLJBURKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O2/c1-34-11-17(12-2-5-14(23)6-3-12)29-21(33)30-19-8-16-15(10-28-19)20(32-31-16)13-4-7-18(27-9-13)22(24,25)26/h2-10,17H,11H2,1H3,(H,31,32)(H2,28,29,30,33).
What are the key properties of 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?
1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 474.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 123255433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).