1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone

C27H29FN6O2 — CID 149289409

IUPAC1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)c1CO
InChIInChI=1S/C27H29FN6O2/c1-32-25(18-35)24(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-26(36)20-4-6-29-27(14-20)34-10-8-33(7-5-28)9-11-34/h2-4,6,12-14,16-17,35H,5,7-11,15,18H2,1H3
InChIKeyXUNOKHRXSKYTCB-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.04
Rot. Bonds8

About 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 149289409) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID149289409
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)c1CO
InChIInChI=1S/C27H29FN6O2/c1-32-25(18-35)24(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-26(36)20-4-6-29-27(14-20)34-10-8-33(7-5-28)9-11-34/h2-4,6,12-14,16-17,35H,5,7-11,15,18H2,1H3
InChIKeyXUNOKHRXSKYTCB-UHFFFAOYSA-N
XLogP3.04
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)pyridine-4-carboxamide
CID 132057407
6-Isoquinolin-4-yl-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71601058
4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
3-methyl-2-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}butan-2-ol
CID 118890843
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 132056524
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 132057109
1-[3-(2-Fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
CID 58096049
1-[1-(4-Fluorophenyl)-5-methylpyrazol-3-yl]-2-[6-(4-hydroxy-4-phenylpiperidin-1-yl)-3-pyridinyl]ethanone
CID 58431631
4-[1-Hydroxy-2-[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 118208678
4-[1-Hydroxy-2-[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyrazol-1-yl]ethyl]benzoic acid
CID 118208802
1-[2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazole-4-carboxamide
CID 121254670
1-[2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-3-(hydroxymethyl)-4-pyridinyl]-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazole-4-carboxamide
CID 121254683

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 149289409) is 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(CCF)CC5)c4)cc3c2)c1CO.
What is the InChIKey of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is XUNOKHRXSKYTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-32-25(18-35)24(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-26(36)20-4-6-29-27(14-20)34-10-8-33(7-5-28)9-11-34/h2-4,6,12-14,16-17,35H,5,7-11,15,18H2,1H3.
What are the key properties of 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 488.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 149289409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).