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

C22H17F4N5O2 — CID 24989050

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCOc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H17F4N5O2/c1-31-19-11-27-9-14(15(19)10-28-31)12-3-6-17(20(7-12)33-2)29-21(32)30-18-8-13(22(24,25)26)4-5-16(18)23/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyHZJCEUVYFONVQU-UHFFFAOYSA-N
MW459.40 g/mol
LogP5.45
Rot. Bonds4

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24989050) has the molecular formula C22H17F4N5O2 and a molecular weight of 459.40 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24989050
Molecular FormulaC22H17F4N5O2
Molecular Weight459.40 g/mol
Exact Mass459.13
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCOc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H17F4N5O2/c1-31-19-11-27-9-14(15(19)10-28-31)12-3-6-17(20(7-12)33-2)29-21(32)30-18-8-13(22(24,25)26)4-5-16(18)23/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyHZJCEUVYFONVQU-UHFFFAOYSA-N
XLogP5.45
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24989050) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is COc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is HZJCEUVYFONVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O2/c1-31-19-11-27-9-14(15(19)10-28-31)12-3-6-17(20(7-12)33-2)29-21(32)30-18-8-13(22(24,25)26)4-5-16(18)23/h3-11H,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 459.40 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methoxy-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24989050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).