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

C26H27F4N7O — CID 138715305

IUPACN-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(CC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H27F4N7O/c1-3-21-33-12-15(13-34-21)24-18-14-35-22(31-4-2)11-20(18)37(36-24)16-5-7-17(8-6-16)38-25-23(27)19(9-10-32-25)26(28,29)30/h9-14,16-17H,3-8H2,1-2H3,(H,31,35)
InChIKeyPMVXHUSSOMVCBR-UHFFFAOYSA-N
MW529.54 g/mol
LogP6.00
Rot. Bonds7

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

N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138715305) has the molecular formula C26H27F4N7O and a molecular weight of 529.54 g/mol. Its IUPAC name is N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
PubChem CID138715305
Molecular FormulaC26H27F4N7O
Molecular Weight529.54 g/mol
Exact Mass529.22
IUPAC NameN-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(-c1cnc(CC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C26H27F4N7O/c1-3-21-33-12-15(13-34-21)24-18-14-35-22(31-4-2)11-20(18)37(36-24)16-5-7-17(8-6-16)38-25-23(27)19(9-10-32-25)26(28,29)30/h9-14,16-17H,3-8H2,1-2H3,(H,31,35)
InChIKeyPMVXHUSSOMVCBR-UHFFFAOYSA-N
XLogP6.00
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine (CID 138715305) is N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(-c1cnc(CC)nc1)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is PMVXHUSSOMVCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7O/c1-3-21-33-12-15(13-34-21)24-18-14-35-22(31-4-2)11-20(18)37(36-24)16-5-7-17(8-6-16)38-25-23(27)19(9-10-32-25)26(28,29)30/h9-14,16-17H,3-8H2,1-2H3,(H,31,35).
What are the key properties of N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 529.54 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(2-ethylpyrimidin-5-yl)-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138715305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).