1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea

C21H15F4N5O — CID 24988315

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cncc21
InChIInChI=1S/C21H15F4N5O/c1-30-19-11-26-9-15(16(19)10-27-30)12-2-5-14(6-3-12)28-20(31)29-18-8-13(21(23,24)25)4-7-17(18)22/h2-11H,1H3,(H2,28,29,31)
InChIKeyWTSGQCPDUWCKOJ-UHFFFAOYSA-N
MW429.38 g/mol
LogP5.44
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24988315) has the molecular formula C21H15F4N5O and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24988315
Molecular FormulaC21H15F4N5O
Molecular Weight429.38 g/mol
Exact Mass429.12
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cncc21
InChIInChI=1S/C21H15F4N5O/c1-30-19-11-26-9-15(16(19)10-27-30)12-2-5-14(6-3-12)28-20(31)29-18-8-13(21(23,24)25)4-7-17(18)22/h2-11H,1H3,(H2,28,29,31)
InChIKeyWTSGQCPDUWCKOJ-UHFFFAOYSA-N
XLogP5.44
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.38
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24988315) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cncc21.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is WTSGQCPDUWCKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O/c1-30-19-11-26-9-15(16(19)10-27-30)12-2-5-14(6-3-12)28-20(31)29-18-8-13(21(23,24)25)4-7-17(18)22/h2-11H,1H3,(H2,28,29,31).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 429.38 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24988315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).