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

C21H17F3N6O — CID 11676233

IUPAC1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C21H17F3N6O/c1-30-17-11-26-10-16(18(17)19(25)29-30)12-5-7-14(8-6-12)27-20(31)28-15-4-2-3-13(9-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,27,28,31)
InChIKeyXCHWBXBDZRJVDP-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.88
Rot. Bonds3

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

1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11676233) has the molecular formula C21H17F3N6O and a molecular weight of 426.40 g/mol. Its IUPAC name is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11676233
Molecular FormulaC21H17F3N6O
Molecular Weight426.40 g/mol
Exact Mass426.14
IUPAC Name1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21
InChIInChI=1S/C21H17F3N6O/c1-30-17-11-26-10-16(18(17)19(25)29-30)12-5-7-14(8-6-12)27-20(31)28-15-4-2-3-13(9-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,27,28,31)
InChIKeyXCHWBXBDZRJVDP-UHFFFAOYSA-N
XLogP4.88
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11676233) is 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cncc21.
What is the InChIKey of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XCHWBXBDZRJVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O/c1-30-17-11-26-10-16(18(17)19(25)29-30)12-5-7-14(8-6-12)27-20(31)28-15-4-2-3-13(9-15)21(22,23)24/h2-11H,1H3,(H2,25,29)(H2,27,28,31).
What are the key properties of 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 426.40 g/mol, XLogP of 4.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1-methylpyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11676233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).