5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one

C25H25F4N7O2 — CID 138715339

IUPAC5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one
SMILESCCNc1cc2c(cn1)c(-c1cnc(=O)n(C)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H25F4N7O2/c1-3-30-20-10-19-17(12-32-20)22(14-11-33-24(37)35(2)13-14)34-36(19)15-4-6-16(7-5-15)38-23-21(26)18(8-9-31-23)25(27,28)29/h8-13,15-16H,3-7H2,1-2H3,(H,30,32)
InChIKeyJWJBALLBHVMQME-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.74
Rot. Bonds6

About 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one

5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one (PubChem CID 138715339) has the molecular formula C25H25F4N7O2 and a molecular weight of 531.51 g/mol. Its IUPAC name is 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one
PubChem CID138715339
Molecular FormulaC25H25F4N7O2
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC Name5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one
SMILESCCNc1cc2c(cn1)c(-c1cnc(=O)n(C)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H25F4N7O2/c1-3-30-20-10-19-17(12-32-20)22(14-11-33-24(37)35(2)13-14)34-36(19)15-4-6-16(7-5-15)38-23-21(26)18(8-9-31-23)25(27,28)29/h8-13,15-16H,3-7H2,1-2H3,(H,30,32)
InChIKeyJWJBALLBHVMQME-UHFFFAOYSA-N
XLogP4.74
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one?
The IUPAC name of 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one (CID 138715339) is 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one.
What is the SMILES notation for 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one?
The canonical SMILES for 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one is CCNc1cc2c(cn1)c(-c1cnc(=O)n(C)c1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one?
The InChIKey is JWJBALLBHVMQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O2/c1-3-30-20-10-19-17(12-32-20)22(14-11-33-24(37)35(2)13-14)34-36(19)15-4-6-16(7-5-15)38-23-21(26)18(8-9-31-23)25(27,28)29/h8-13,15-16H,3-7H2,1-2H3,(H,30,32).
What are the key properties of 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one?
5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one has a molecular weight of 531.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-1-methylpyrimidin-2-one is sourced from PubChem (CID 138715339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).