N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine

C26H27FN4O — CID 67128250

IUPACN-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine
SMILESCN(C1CCC(Oc2ccc3cnccc3c2)CC1)C(c1ccc(F)cc1)c1cn[nH]c1
InChIInChI=1S/C26H27FN4O/c1-31(26(21-16-29-30-17-21)18-2-5-22(27)6-3-18)23-7-10-24(11-8-23)32-25-9-4-20-15-28-13-12-19(20)14-25/h2-6,9,12-17,23-24,26H,7-8,10-11H2,1H3,(H,29,30)
InChIKeyKDGNJNFUYJRQRY-UHFFFAOYSA-N
MW430.53 g/mol
LogP5.51
Rot. Bonds6

About N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine

N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine (PubChem CID 67128250) has the molecular formula C26H27FN4O and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine
PubChem CID67128250
Molecular FormulaC26H27FN4O
Molecular Weight430.53 g/mol
Exact Mass430.22
IUPAC NameN-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine
SMILESCN(C1CCC(Oc2ccc3cnccc3c2)CC1)C(c1ccc(F)cc1)c1cn[nH]c1
InChIInChI=1S/C26H27FN4O/c1-31(26(21-16-29-30-17-21)18-2-5-22(27)6-3-18)23-7-10-24(11-8-23)32-25-9-4-20-15-28-13-12-19(20)14-25/h2-6,9,12-17,23-24,26H,7-8,10-11H2,1H3,(H,29,30)
InChIKeyKDGNJNFUYJRQRY-UHFFFAOYSA-N
XLogP5.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine?
The IUPAC name of N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine (CID 67128250) is N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine.
What is the SMILES notation for N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine?
The canonical SMILES for N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine is CN(C1CCC(Oc2ccc3cnccc3c2)CC1)C(c1ccc(F)cc1)c1cn[nH]c1.
What is the InChIKey of N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine?
The InChIKey is KDGNJNFUYJRQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O/c1-31(26(21-16-29-30-17-21)18-2-5-22(27)6-3-18)23-7-10-24(11-8-23)32-25-9-4-20-15-28-13-12-19(20)14-25/h2-6,9,12-17,23-24,26H,7-8,10-11H2,1H3,(H,29,30).
What are the key properties of N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine?
N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine has a molecular weight of 430.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-isoquinolin-6-yloxy-N-methylcyclohexan-1-amine is sourced from PubChem (CID 67128250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).