N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine

C23H27F4N5O — CID 138682717

IUPACN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(C(C)C)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C23H27F4N5O/c1-4-28-19-11-18-16(12-30-19)21(13(2)3)31-32(18)14-5-7-15(8-6-14)33-22-20(24)17(9-10-29-22)23(25,26)27/h9-15H,4-8H2,1-3H3,(H,28,30)
InChIKeyMGBWTZFJARAUGC-UHFFFAOYSA-N
MW465.50 g/mol
LogP6.10
Rot. Bonds6

About N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine

N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine (PubChem CID 138682717) has the molecular formula C23H27F4N5O and a molecular weight of 465.50 g/mol. Its IUPAC name is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine.

Molecular Properties

Compound NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
PubChem CID138682717
Molecular FormulaC23H27F4N5O
Molecular Weight465.50 g/mol
Exact Mass465.22
IUPAC NameN-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine
SMILESCCNc1cc2c(cn1)c(C(C)C)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C23H27F4N5O/c1-4-28-19-11-18-16(12-30-19)21(13(2)3)31-32(18)14-5-7-15(8-6-14)33-22-20(24)17(9-10-29-22)23(25,26)27/h9-15H,4-8H2,1-3H3,(H,28,30)
InChIKeyMGBWTZFJARAUGC-UHFFFAOYSA-N
XLogP6.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.50
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
The IUPAC name of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine (CID 138682717) is N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine.
What is the SMILES notation for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
The canonical SMILES for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine is CCNc1cc2c(cn1)c(C(C)C)nn2C1CCC(Oc2nccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
The InChIKey is MGBWTZFJARAUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O/c1-4-28-19-11-18-16(12-30-19)21(13(2)3)31-32(18)14-5-7-15(8-6-14)33-22-20(24)17(9-10-29-22)23(25,26)27/h9-15H,4-8H2,1-3H3,(H,28,30).
What are the key properties of N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine?
N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine has a molecular weight of 465.50 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]-3-propan-2-ylpyrazolo[4,3-c]pyridin-6-amine is sourced from PubChem (CID 138682717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).