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

C21H14F5N5O — CID 24989052

IUPAC1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)cncc21
InChIInChI=1S/C21H14F5N5O/c1-31-19-10-27-8-13(14(19)9-28-31)11-2-5-17(16(23)6-11)29-20(32)30-18-7-12(21(24,25)26)3-4-15(18)22/h2-10H,1H3,(H2,29,30,32)
InChIKeyDWYZXKFAAAMPKR-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.58
Rot. Bonds3

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

1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 24989052) has the molecular formula C21H14F5N5O and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID24989052
Molecular FormulaC21H14F5N5O
Molecular Weight447.37 g/mol
Exact Mass447.11
IUPAC Name1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)cncc21
InChIInChI=1S/C21H14F5N5O/c1-31-19-10-27-8-13(14(19)9-28-31)11-2-5-17(16(23)6-11)29-20(32)30-18-7-12(21(24,25)26)3-4-15(18)22/h2-10H,1H3,(H2,29,30,32)
InChIKeyDWYZXKFAAAMPKR-UHFFFAOYSA-N
XLogP5.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 24989052) is 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Cn1ncc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c(F)c3)cncc21.
What is the InChIKey of 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is DWYZXKFAAAMPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5O/c1-31-19-10-27-8-13(14(19)9-28-31)11-2-5-17(16(23)6-11)29-20(32)30-18-7-12(21(24,25)26)3-4-15(18)22/h2-10H,1H3,(H2,29,30,32).
What are the key properties of 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 447.37 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24989052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).