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

C22H17F4N5O — CID 24989047

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H17F4N5O/c1-12-7-13(15-9-27-11-20-16(15)10-28-31(20)2)3-6-18(12)29-21(32)30-19-8-14(22(24,25)26)4-5-17(19)23/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyOPRCLVPUTAJDLU-UHFFFAOYSA-N
MW443.40 g/mol
LogP5.75
Rot. Bonds3

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24989047) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24989047
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C22H17F4N5O/c1-12-7-13(15-9-27-11-20-16(15)10-28-31(20)2)3-6-18(12)29-21(32)30-19-8-14(22(24,25)26)4-5-17(19)23/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyOPRCLVPUTAJDLU-UHFFFAOYSA-N
XLogP5.75
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.75
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-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24989047) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-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-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is Cc1cc(-c2cncc3c2cnn3C)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is OPRCLVPUTAJDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O/c1-12-7-13(15-9-27-11-20-16(15)10-28-31(20)2)3-6-18(12)29-21(32)30-19-8-14(22(24,25)26)4-5-17(19)23/h3-11H,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 443.40 g/mol, XLogP of 5.75, 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-[2-methyl-4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24989047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).