3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

C26H27F4N7O2 — CID 138715304

IUPAC3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(OCC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H27F4N7O2/c1-3-31-21-11-20-18(14-33-21)23(15-12-34-25(35-13-15)38-4-2)36-37(20)16-5-7-17(8-6-16)39-24-22(27)19(9-10-32-24)26(28,29)30/h9-14,16-17H,3-8H2,1-2H3,(H,31,33)
InChIKeyLKLZCWIIVIPJTM-UHFFFAOYSA-N
MW545.54 g/mol
LogP5.83
Rot. Bonds8

About 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine

3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715304) has the molecular formula C26H27F4N7O2 and a molecular weight of 545.54 g/mol. Its IUPAC name is 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound Name3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715304
Molecular FormulaC26H27F4N7O2
Molecular Weight545.54 g/mol
Exact Mass545.22
IUPAC Name3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(OCC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H27F4N7O2/c1-3-31-21-11-20-18(14-33-21)23(15-12-34-25(35-13-15)38-4-2)36-37(20)16-5-7-17(8-6-16)39-24-22(27)19(9-10-32-24)26(28,29)30/h9-14,16-17H,3-8H2,1-2H3,(H,31,33)
InChIKeyLKLZCWIIVIPJTM-UHFFFAOYSA-N
XLogP5.83
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715304) is 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1cnc(OCC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is LKLZCWIIVIPJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7O2/c1-3-31-21-11-20-18(14-33-21)23(15-12-34-25(35-13-15)38-4-2)36-37(20)16-5-7-17(8-6-16)39-24-22(27)19(9-10-32-24)26(28,29)30/h9-14,16-17H,3-8H2,1-2H3,(H,31,33).
What are the key properties of 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 545.54 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxypyrimidin-5-yl)-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).