2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol

C25H28F3N7O3 — CID 138682861

IUPAC2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O3/c1-29-22-9-20-19(11-31-22)23(15-10-32-34(12-15)17(13-36)14-37)33-35(20)16-4-6-18(7-5-16)38-21-3-2-8-30-24(21)25(26,27)28/h2-3,8-12,16-18,36-37H,4-7,13-14H2,1H3,(H,29,31)
InChIKeyJFZSMCUTUNXEBY-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.84
Rot. Bonds8

About 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol

2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 138682861) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID138682861
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1
InChIInChI=1S/C25H28F3N7O3/c1-29-22-9-20-19(11-31-22)23(15-10-32-34(12-15)17(13-36)14-37)33-35(20)16-4-6-18(7-5-16)38-21-3-2-8-30-24(21)25(26,27)28/h2-3,8-12,16-18,36-37H,4-7,13-14H2,1H3,(H,29,31)
InChIKeyJFZSMCUTUNXEBY-UHFFFAOYSA-N
XLogP3.84
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (CID 138682861) is 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is CNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2cccnc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is JFZSMCUTUNXEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-29-22-9-20-19(11-31-22)23(15-10-32-34(12-15)17(13-36)14-37)33-35(20)16-4-6-18(7-5-16)38-21-3-2-8-30-24(21)25(26,27)28/h2-3,8-12,16-18,36-37H,4-7,13-14H2,1H3,(H,29,31).
What are the key properties of 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 531.54 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(methylamino)-1-[4-[[2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 138682861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).