6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine

C27H28F2N4O2 — CID 90005598

IUPAC6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine
SMILESCOc1ccc([C@H](Cc2ccc3cnc(N[C@H]4CCOC[C@H]4F)cc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-33-15-21(14-31-33)22(18-5-6-26(34-2)23(28)11-18)10-17-3-4-19-13-30-27(12-20(19)9-17)32-25-7-8-35-16-24(25)29/h3-6,9,11-15,22,24-25H,7-8,10,16H2,1-2H3,(H,30,32)/t22-,24+,25-/m0/s1
InChIKeyUWBLMAJKYILNEN-CAOCKLPOSA-N
MW478.54 g/mol
LogP5.03
Rot. Bonds7

About 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine

6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine (PubChem CID 90005598) has the molecular formula C27H28F2N4O2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine
PubChem CID90005598
Molecular FormulaC27H28F2N4O2
Molecular Weight478.54 g/mol
Exact Mass478.22
IUPAC Name6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine
SMILESCOc1ccc([C@H](Cc2ccc3cnc(N[C@H]4CCOC[C@H]4F)cc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C27H28F2N4O2/c1-33-15-21(14-31-33)22(18-5-6-26(34-2)23(28)11-18)10-17-3-4-19-13-30-27(12-20(19)9-17)32-25-7-8-35-16-24(25)29/h3-6,9,11-15,22,24-25H,7-8,10,16H2,1-2H3,(H,30,32)/t22-,24+,25-/m0/s1
InChIKeyUWBLMAJKYILNEN-CAOCKLPOSA-N
XLogP5.03
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine?
The IUPAC name of 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine (CID 90005598) is 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine.
What is the SMILES notation for 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine?
The canonical SMILES for 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine is COc1ccc([C@H](Cc2ccc3cnc(N[C@H]4CCOC[C@H]4F)cc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine?
The InChIKey is UWBLMAJKYILNEN-CAOCKLPOSA-N. The full InChI is InChI=1S/C27H28F2N4O2/c1-33-15-21(14-31-33)22(18-5-6-26(34-2)23(28)11-18)10-17-3-4-19-13-30-27(12-20(19)9-17)32-25-7-8-35-16-24(25)29/h3-6,9,11-15,22,24-25H,7-8,10,16H2,1-2H3,(H,30,32)/t22-,24+,25-/m0/s1.
What are the key properties of 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine?
6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine has a molecular weight of 478.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 90005598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).