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

C25H22F4N8O — CID 138715465

IUPAC5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile
SMILESCCNc1cc2c(cn1)c(-c1cnc(C#N)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H22F4N8O/c1-2-31-20-9-19-17(13-35-20)23(14-11-33-21(10-30)34-12-14)36-37(19)15-3-5-16(6-4-15)38-24-22(26)18(7-8-32-24)25(27,28)29/h7-9,11-13,15-16H,2-6H2,1H3,(H,31,35)
InChIKeyPXJNEVPUNYVTHU-UHFFFAOYSA-N
MW526.50 g/mol
LogP5.31
Rot. Bonds6

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

5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile (PubChem CID 138715465) has the molecular formula C25H22F4N8O and a molecular weight of 526.50 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]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile
PubChem CID138715465
Molecular FormulaC25H22F4N8O
Molecular Weight526.50 g/mol
Exact Mass526.19
IUPAC Name5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile
SMILESCCNc1cc2c(cn1)c(-c1cnc(C#N)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C25H22F4N8O/c1-2-31-20-9-19-17(13-35-20)23(14-11-33-21(10-30)34-12-14)36-37(19)15-3-5-16(6-4-15)38-24-22(26)18(7-8-32-24)25(27,28)29/h7-9,11-13,15-16H,2-6H2,1H3,(H,31,35)
InChIKeyPXJNEVPUNYVTHU-UHFFFAOYSA-N
XLogP5.31
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile (CID 138715465) is 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile.
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]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile is CCNc1cc2c(cn1)c(-c1cnc(C#N)nc1)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]pyrimidine-2-carbonitrile?
The InChIKey is PXJNEVPUNYVTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8O/c1-2-31-20-9-19-17(13-35-20)23(14-11-33-21(10-30)34-12-14)36-37(19)15-3-5-16(6-4-15)38-24-22(26)18(7-8-32-24)25(27,28)29/h7-9,11-13,15-16H,2-6H2,1H3,(H,31,35).
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]pyrimidine-2-carbonitrile?
5-[6-(ethylamino)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrimidine-2-carbonitrile has a molecular weight of 526.50 g/mol, XLogP of 5.31, 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]pyrimidine-2-carbonitrile is sourced from PubChem (CID 138715465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).