1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C28H35F2N5O — CID 152803539

IUPAC1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(CCF)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C28H35F2N5O/c1-33-26(20-35-10-3-2-4-11-35)25(19-32-33)21-5-6-22-18-31-24(16-23(22)15-21)17-27(36)28(30)7-12-34(13-8-28)14-9-29/h5-6,15-16,18-19H,2-4,7-14,17,20H2,1H3
InChIKeySOVXNGVVKVBMAB-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.51
Rot. Bonds8

About 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 152803539) has the molecular formula C28H35F2N5O and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID152803539
Molecular FormulaC28H35F2N5O
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(CCF)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C28H35F2N5O/c1-33-26(20-35-10-3-2-4-11-35)25(19-32-33)21-5-6-22-18-31-24(16-23(22)15-21)17-27(36)28(30)7-12-34(13-8-28)14-9-29/h5-6,15-16,18-19H,2-4,7-14,17,20H2,1H3
InChIKeySOVXNGVVKVBMAB-UHFFFAOYSA-N
XLogP4.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 153123482
2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
CID 161359265
N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 166954543
tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate
CID 158962308
1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 148650012
1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702221
4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 157330399
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
CID 135302487
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157134391
2-(2-fluoroethyl)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 138588893
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
CID 148784904
2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 152819762

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 152803539) is 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(CCF)CC4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is SOVXNGVVKVBMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O/c1-33-26(20-35-10-3-2-4-11-35)25(19-32-33)21-5-6-22-18-31-24(16-23(22)15-21)17-27(36)28(30)7-12-34(13-8-28)14-9-29/h5-6,15-16,18-19H,2-4,7-14,17,20H2,1H3.
What are the key properties of 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 495.62 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 152803539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).