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

C29H37F2N5O — CID 147097689

IUPAC1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4CCN(CC(C)(F)F)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C29H37F2N5O/c1-29(30,31)20-36-12-8-21(9-13-36)28(37)16-25-15-24-14-22(6-7-23(24)17-32-25)26-18-33-34(2)27(26)19-35-10-4-3-5-11-35/h6-7,14-15,17-18,21H,3-5,8-13,16,19-20H2,1-2H3
InChIKeyBKAXMPSDVBIHNO-UHFFFAOYSA-N
MW509.65 g/mol
LogP5.10
Rot. Bonds8

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

1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 147097689) has the molecular formula C29H37F2N5O and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID147097689
Molecular FormulaC29H37F2N5O
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4CCN(CC(C)(F)F)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C29H37F2N5O/c1-29(30,31)20-36-12-8-21(9-13-36)28(37)16-25-15-24-14-22(6-7-23(24)17-32-25)26-18-33-34(2)27(26)19-35-10-4-3-5-11-35/h6-7,14-15,17-18,21H,3-5,8-13,16,19-20H2,1-2H3
InChIKeyBKAXMPSDVBIHNO-UHFFFAOYSA-N
XLogP5.10
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 155525917
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(5-oxo-2-pyridin-2-yl-7,8-dihydro-6H-1,6-naphthyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393288
US11597728, Example 100
CID 168058531
1-[(3R,5S)-3-methyl-5-[8-(trifluoromethyl)quinolin-5-yl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 134229125
US10696655, Example 88
CID 132169422
US11479551, Example 4-222
CID 166176056
1-(4-Isoquinolin-4-ylpiperazin-1-yl)-2-(2-methylpyrazol-3-yl)ethanone
CID 155566286
1-[4-[[6-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperazin-1-yl]ethanone
CID 168925304
1-[[6-[6-(Trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]isoquinolin-4-yl]methyl]piperidine-4-carboxylic acid
CID 168925783
Isoquinolin-5-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 90881543
[1-[2-Methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazol-3-yl]-piperidin-1-ylmethanone
CID 139235108
(4-Methylpiperidin-1-yl)-[1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]-5-pyridin-3-ylpyrazol-3-yl]methanone
CID 139235109

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 147097689) is 1-[1-(2,2-difluoropropyl)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-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)C4CCN(CC(C)(F)F)CC4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of 1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is BKAXMPSDVBIHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N5O/c1-29(30,31)20-36-12-8-21(9-13-36)28(37)16-25-15-24-14-22(6-7-23(24)17-32-25)26-18-33-34(2)27(26)19-35-10-4-3-5-11-35/h6-7,14-15,17-18,21H,3-5,8-13,16,19-20H2,1-2H3.
What are the key properties of 1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 509.65 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147097689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).