1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one

C28H37FN6O — CID 146854762

IUPAC1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
SMILESCn1ncc(-c2ccc3cnc(CC(=O)CN4CCN(CCF)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C28H37FN6O/c1-32-28(21-34-8-3-2-4-9-34)27(19-31-32)22-5-6-23-18-30-25(16-24(23)15-22)17-26(36)20-35-13-11-33(10-7-29)12-14-35/h5-6,15-16,18-19H,2-4,7-14,17,20-21H2,1H3
InChIKeySJJHYCWSCBDLFI-UHFFFAOYSA-N
MW492.64 g/mol
LogP3.32
Rot. Bonds9

About 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one

1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one (PubChem CID 146854762) has the molecular formula C28H37FN6O and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
PubChem CID146854762
Molecular FormulaC28H37FN6O
Molecular Weight492.64 g/mol
Exact Mass492.30
IUPAC Name1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
SMILESCn1ncc(-c2ccc3cnc(CC(=O)CN4CCN(CCF)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C28H37FN6O/c1-32-28(21-34-8-3-2-4-9-34)27(19-31-32)22-5-6-23-18-30-25(16-24(23)15-22)17-26(36)20-35-13-11-33(10-7-29)12-14-35/h5-6,15-16,18-19H,2-4,7-14,17,20-21H2,1H3
InChIKeySJJHYCWSCBDLFI-UHFFFAOYSA-N
XLogP3.32
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridine-2-carboxamide
CID 118660845
(8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl) (piperazin-1-yl)methanone
CID 118660879
US11597728, Example 251
CID 168058606
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 155516901
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917
1'-(Isoquinoline-6-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967824
1'-(Isoquinoline-7-carbonyl)-1-propan-2-ylspiro[4,6-dihydropyrazolo[5,4-c]pyridine-5,4'-piperidine]-7-one
CID 56967825
7-[[2-(Fluoromethyl)piperidin-1-yl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 71566276
7-[(3-Fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 89554821
7-[(4-Fluoropiperidin-1-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 117642068
N-[6-(2-amino-2-oxoethyl)-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393473
US11597728, Example 99
CID 157222033

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
The IUPAC name of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one (CID 146854762) is 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
The canonical SMILES for 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one is Cn1ncc(-c2ccc3cnc(CC(=O)CN4CCN(CCF)CC4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
The InChIKey is SJJHYCWSCBDLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O/c1-32-28(21-34-8-3-2-4-9-34)27(19-31-32)22-5-6-23-18-30-25(16-24(23)15-22)17-26(36)20-35-13-11-33(10-7-29)12-14-35/h5-6,15-16,18-19H,2-4,7-14,17,20-21H2,1H3.
What are the key properties of 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one?
1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one has a molecular weight of 492.64 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 146854762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).