2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol

C27H30F4N6O3 — CID 138715036

IUPAC2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F4N6O3/c1-2-32-25-10-23-21(12-33-25)26(16-11-34-36(13-16)19(14-38)15-39)35-37(23)18-4-6-20(7-5-18)40-24-8-3-17(28)9-22(24)27(29,30)31/h3,8-13,18-20,38-39H,2,4-7,14-15H2,1H3,(H,32,33)
InChIKeyZAVSIGQQWQZRHD-UHFFFAOYSA-N
MW562.57 g/mol
LogP4.97
Rot. Bonds9

About 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol

2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 138715036) has the molecular formula C27H30F4N6O3 and a molecular weight of 562.57 g/mol. Its IUPAC name is 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID138715036
Molecular FormulaC27H30F4N6O3
Molecular Weight562.57 g/mol
Exact Mass562.23
IUPAC Name2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H30F4N6O3/c1-2-32-25-10-23-21(12-33-25)26(16-11-34-36(13-16)19(14-38)15-39)35-37(23)18-4-6-20(7-5-18)40-24-8-3-17(28)9-22(24)27(29,30)31/h3,8-13,18-20,38-39H,2,4-7,14-15H2,1H3,(H,32,33)
InChIKeyZAVSIGQQWQZRHD-UHFFFAOYSA-N
XLogP4.97
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.57
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]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-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (CID 138715036) is 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is CCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is ZAVSIGQQWQZRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N6O3/c1-2-32-25-10-23-21(12-33-25)26(16-11-34-36(13-16)19(14-38)15-39)35-37(23)18-4-6-20(7-5-18)40-24-8-3-17(28)9-22(24)27(29,30)31/h3,8-13,18-20,38-39H,2,4-7,14-15H2,1H3,(H,32,33).
What are the key properties of 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 562.57 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(ethylamino)-1-[4-[4-fluoro-2-(trifluoromethyl)phenoxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 138715036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).