2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine

C26H27FN4O — CID 67128248

IUPAC2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine
SMILESNC(Cc1cnn(-c2ccc(F)cc2)c1)C1CCC(Oc2ccc3cnccc3c2)CC1
InChIInChI=1S/C26H27FN4O/c27-22-4-6-23(7-5-22)31-17-18(15-30-31)13-26(28)19-1-8-24(9-2-19)32-25-10-3-21-16-29-12-11-20(21)14-25/h3-7,10-12,14-17,19,24,26H,1-2,8-9,13,28H2
InChIKeyXJQLOPGRJJHGAN-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.07
Rot. Bonds6

About 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine

2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine (PubChem CID 67128248) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine
PubChem CID67128248
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine
SMILESNC(Cc1cnn(-c2ccc(F)cc2)c1)C1CCC(Oc2ccc3cnccc3c2)CC1
InChIInChI=1S/C26H27FN4O/c27-22-4-6-23(7-5-22)31-17-18(15-30-31)13-26(28)19-1-8-24(9-2-19)32-25-10-3-21-16-29-12-11-20(21)14-25/h3-7,10-12,14-17,19,24,26H,1-2,8-9,13,28H2
InChIKeyXJQLOPGRJJHGAN-UHFFFAOYSA-N
XLogP5.07
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine?
The IUPAC name of 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine (CID 67128248) is 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine.
What is the SMILES notation for 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine?
The canonical SMILES for 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine is NC(Cc1cnn(-c2ccc(F)cc2)c1)C1CCC(Oc2ccc3cnccc3c2)CC1.
What is the InChIKey of 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine?
The InChIKey is XJQLOPGRJJHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c27-22-4-6-23(7-5-22)31-17-18(15-30-31)13-26(28)19-1-8-24(9-2-19)32-25-10-3-21-16-29-12-11-20(21)14-25/h3-7,10-12,14-17,19,24,26H,1-2,8-9,13,28H2.
What are the key properties of 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine?
2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine has a molecular weight of 430.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(4-isoquinolin-6-yloxycyclohexyl)ethanamine is sourced from PubChem (CID 67128248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).