1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C31H36FN7O2 — CID 147556735

IUPAC1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C31H36FN7O2/c1-36-29(22-38-12-14-41-15-13-38)28(21-35-36)23-2-3-25-20-34-27(17-26(25)16-23)19-30(40)24-4-6-33-31(18-24)39-10-8-37(7-5-32)9-11-39/h2-4,6,16-18,20-21H,5,7-15,19,22H2,1H3
InChIKeyFRUYSGXHQKAWDW-UHFFFAOYSA-N
MW557.67 g/mol
LogP3.38
Rot. Bonds9

About 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 147556735) has the molecular formula C31H36FN7O2 and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID147556735
Molecular FormulaC31H36FN7O2
Molecular Weight557.67 g/mol
Exact Mass557.29
IUPAC Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C31H36FN7O2/c1-36-29(22-38-12-14-41-15-13-38)28(21-35-36)23-2-3-25-20-34-27(17-26(25)16-23)19-30(40)24-4-6-33-31(18-24)39-10-8-37(7-5-32)9-11-39/h2-4,6,16-18,20-21H,5,7-15,19,22H2,1H3
InChIKeyFRUYSGXHQKAWDW-UHFFFAOYSA-N
XLogP3.38
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
CID 16734878
[5-Amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-morpholin-4-ylmethanone
CID 118660788
(-)-[2-{[3-(4-Fluorophenyl)-1H-pyrazol-1-yl]methyl}-1,3-oxazinan-3-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone
CID 118020586
N-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
CID 132056600
N-[7-fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 132056715
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 156009661
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 156018610
2-Tert-butyl-1'-[1-(ethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968055
2'-(tert-butyl)-1-(1-(tert-butylamino)isoquinoline-7-carbonyl)-4',6'-dihydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridin]-7'(2'H)-one
CID 67491692
[2-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazolidin-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 72703163
[2-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 72703999
2-Tert-butyl-1'-[1-[ethyl(methyl)amino]isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91928576

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 147556735) is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)c1CN1CCOCC1.
What is the InChIKey of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is FRUYSGXHQKAWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O2/c1-36-29(22-38-12-14-41-15-13-38)28(21-35-36)23-2-3-25-20-34-27(17-26(25)16-23)19-30(40)24-4-6-33-31(18-24)39-10-8-37(7-5-32)9-11-39/h2-4,6,16-18,20-21H,5,7-15,19,22H2,1H3.
What are the key properties of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 557.67 g/mol, XLogP of 3.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147556735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).