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

C26H28F4N8O — CID 138715214

IUPAC3-[2-(dimethylamino)pyrimidin-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(N(C)C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H28F4N8O/c1-4-31-21-11-20-18(14-33-21)23(15-12-34-25(35-13-15)37(2)3)36-38(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,4-8H2,1-3H3,(H,31,33)
InChIKeyDSCTUDBLSXZIJA-UHFFFAOYSA-N
MW544.56 g/mol
LogP5.50
Rot. Bonds7

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

3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715214) has the molecular formula C26H28F4N8O and a molecular weight of 544.56 g/mol. Its IUPAC name is 3-[2-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-5-yl]-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715214
Molecular FormulaC26H28F4N8O
Molecular Weight544.56 g/mol
Exact Mass544.23
IUPAC Name3-[2-(dimethylamino)pyrimidin-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(N(C)C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H28F4N8O/c1-4-31-21-11-20-18(14-33-21)23(15-12-34-25(35-13-15)37(2)3)36-38(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,4-8H2,1-3H3,(H,31,33)
InChIKeyDSCTUDBLSXZIJA-UHFFFAOYSA-N
XLogP5.50
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-5-yl]-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715214) is 3-[2-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-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-(dimethylamino)pyrimidin-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(N(C)C)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is DSCTUDBLSXZIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N8O/c1-4-31-21-11-20-18(14-33-21)23(15-12-34-25(35-13-15)37(2)3)36-38(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,4-8H2,1-3H3,(H,31,33).
What are the key properties of 3-[2-(dimethylamino)pyrimidin-5-yl]-N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
3-[2-(dimethylamino)pyrimidin-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 544.56 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)pyrimidin-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 138715214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).