1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine

C26H27FN4O — CID 67128249

IUPAC1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine
SMILESFc1ccc(C(NCC2CCC(Oc3ccc4cnccc4c3)CC2)c2cn[nH]c2)cc1
InChIInChI=1S/C26H27FN4O/c27-23-6-3-19(4-7-23)26(22-16-30-31-17-22)29-14-18-1-8-24(9-2-18)32-25-10-5-21-15-28-12-11-20(21)13-25/h3-7,10-13,15-18,24,26,29H,1-2,8-9,14H2,(H,30,31)
InChIKeyDSYGZMAXOLXSSZ-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.41
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine

1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine (PubChem CID 67128249) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine
PubChem CID67128249
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC Name1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine
SMILESFc1ccc(C(NCC2CCC(Oc3ccc4cnccc4c3)CC2)c2cn[nH]c2)cc1
InChIInChI=1S/C26H27FN4O/c27-23-6-3-19(4-7-23)26(22-16-30-31-17-22)29-14-18-1-8-24(9-2-18)32-25-10-5-21-15-28-12-11-20(21)13-25/h3-7,10-13,15-18,24,26,29H,1-2,8-9,14H2,(H,30,31)
InChIKeyDSYGZMAXOLXSSZ-UHFFFAOYSA-N
XLogP5.41
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine?
The IUPAC name of 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine (CID 67128249) is 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine is Fc1ccc(C(NCC2CCC(Oc3ccc4cnccc4c3)CC2)c2cn[nH]c2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine?
The InChIKey is DSYGZMAXOLXSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c27-23-6-3-19(4-7-23)26(22-16-30-31-17-22)29-14-18-1-8-24(9-2-18)32-25-10-5-21-15-28-12-11-20(21)13-25/h3-7,10-13,15-18,24,26,29H,1-2,8-9,14H2,(H,30,31).
What are the key properties of 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine?
1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine has a molecular weight of 430.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(4-isoquinolin-6-yloxycyclohexyl)methyl]-1-(1H-pyrazol-4-yl)methanamine is sourced from PubChem (CID 67128249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).