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

C22H18F3N5O2 — CID 24988688

IUPAC1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C22H18F3N5O2/c1-30-19-12-26-10-16(17(19)11-27-30)13-3-6-15(7-4-13)28-21(31)29-18-9-14(22(23,24)25)5-8-20(18)32-2/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyINYRMYQTZUCBGW-UHFFFAOYSA-N
MW441.41 g/mol
LogP5.31
Rot. Bonds4

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

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (PubChem CID 24988688) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
PubChem CID24988688
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea
SMILESCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1
InChIInChI=1S/C22H18F3N5O2/c1-30-19-12-26-10-16(17(19)11-27-30)13-3-6-15(7-4-13)28-21(31)29-18-9-14(22(23,24)25)5-8-20(18)32-2/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyINYRMYQTZUCBGW-UHFFFAOYSA-N
XLogP5.31
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea (CID 24988688) is 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(-c2cncc3c2cnn3C)cc1.
What is the InChIKey of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
The InChIKey is INYRMYQTZUCBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-30-19-12-26-10-16(17(19)11-27-30)13-3-6-15(7-4-13)28-21(31)29-18-9-14(22(23,24)25)5-8-20(18)32-2/h3-12H,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea?
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea has a molecular weight of 441.41 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]urea is sourced from PubChem (CID 24988688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).