1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide

C24H29FN6O — CID 138586286

IUPAC1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(CCF)CC4)cc3c2)n1
InChIInChI=1S/C24H29FN6O/c1-16(2)28-23-15-26-14-21(29-23)18-3-4-19-13-27-22(12-20(19)11-18)30-24(32)17-5-8-31(9-6-17)10-7-25/h3-4,11-17H,5-10H2,1-2H3,(H,28,29)(H,27,30,32)
InChIKeyIGUBJYAQDABPJX-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.13
Rot. Bonds7

About 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide

1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 138586286) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
PubChem CID138586286
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
SMILESCC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(CCF)CC4)cc3c2)n1
InChIInChI=1S/C24H29FN6O/c1-16(2)28-23-15-26-14-21(29-23)18-3-4-19-13-27-22(12-20(19)11-18)30-24(32)17-5-8-31(9-6-17)10-7-25/h3-4,11-17H,5-10H2,1-2H3,(H,28,29)(H,27,30,32)
InChIKeyIGUBJYAQDABPJX-UHFFFAOYSA-N
XLogP4.13
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide (CID 138586286) is 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide is CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(CCF)CC4)cc3c2)n1.
What is the InChIKey of 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
The InChIKey is IGUBJYAQDABPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-16(2)28-23-15-26-14-21(29-23)18-3-4-19-13-27-22(12-20(19)11-18)30-24(32)17-5-8-31(9-6-17)10-7-25/h3-4,11-17H,5-10H2,1-2H3,(H,28,29)(H,27,30,32).
What are the key properties of 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?
1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-N-[6-[6-(propan-2-ylamino)pyrazin-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 138586286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).