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

C20H14F4N6O — CID 11495686

IUPAC1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C20H14F4N6O/c21-14-6-3-11(20(22,23)24)7-15(14)28-19(31)27-12-4-1-10(2-5-12)13-8-26-9-16-17(13)18(25)30-29-16/h1-9H,(H3,25,29,30)(H2,27,28,31)
InChIKeyMNZGLNJCEGVMQR-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.01
Rot. Bonds3

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

1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 11495686) has the molecular formula C20H14F4N6O and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID11495686
Molecular FormulaC20H14F4N6O
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESNc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIInChI=1S/C20H14F4N6O/c21-14-6-3-11(20(22,23)24)7-15(14)28-19(31)27-12-4-1-10(2-5-12)13-8-26-9-16-17(13)18(25)30-29-16/h1-9H,(H3,25,29,30)(H2,27,28,31)
InChIKeyMNZGLNJCEGVMQR-UHFFFAOYSA-N
XLogP5.01
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 11495686) is 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Nc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12.
What is the InChIKey of 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is MNZGLNJCEGVMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N6O/c21-14-6-3-11(20(22,23)24)7-15(14)28-19(31)27-12-4-1-10(2-5-12)13-8-26-9-16-17(13)18(25)30-29-16/h1-9H,(H3,25,29,30)(H2,27,28,31).
What are the key properties of 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 430.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-1H-pyrazolo[3,4-c]pyridin-4-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11495686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).