3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H11ClF5N7O2 — CID 175979400

IUPAC3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncnc(N)c3Cl)c(F)c2)nn(-c2cc(F)ccn2)c1C(F)(F)F
InChIInChI=1S/C20H11ClF5N7O2/c21-14-17(27)30-7-31-19(14)35-11-2-1-8(5-10(11)23)15-13(18(28)34)16(20(24,25)26)33(32-15)12-6-9(22)3-4-29-12/h1-7H,(H2,28,34)(H2,27,30,31)
InChIKeyILOYJYROLPMZIL-UHFFFAOYSA-N
MW511.80 g/mol
LogP4.15
Rot. Bonds5

About 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 175979400) has the molecular formula C20H11ClF5N7O2 and a molecular weight of 511.80 g/mol. Its IUPAC name is 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID175979400
Molecular FormulaC20H11ClF5N7O2
Molecular Weight511.80 g/mol
Exact Mass511.06
IUPAC Name3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ncnc(N)c3Cl)c(F)c2)nn(-c2cc(F)ccn2)c1C(F)(F)F
InChIInChI=1S/C20H11ClF5N7O2/c21-14-17(27)30-7-31-19(14)35-11-2-1-8(5-10(11)23)15-13(18(28)34)16(20(24,25)26)33(32-15)12-6-9(22)3-4-29-12/h1-7H,(H2,28,34)(H2,27,30,31)
InChIKeyILOYJYROLPMZIL-UHFFFAOYSA-N
XLogP4.15
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.80
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 175979400) is 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is NC(=O)c1c(-c2ccc(Oc3ncnc(N)c3Cl)c(F)c2)nn(-c2cc(F)ccn2)c1C(F)(F)F.
What is the InChIKey of 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ILOYJYROLPMZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF5N7O2/c21-14-17(27)30-7-31-19(14)35-11-2-1-8(5-10(11)23)15-13(18(28)34)16(20(24,25)26)33(32-15)12-6-9(22)3-4-29-12/h1-7H,(H2,28,34)(H2,27,30,31).
What are the key properties of 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 511.80 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-amino-5-chloropyrimidin-4-yl)oxy-3-fluorophenyl]-1-(4-fluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 175979400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).