1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C27H26F2N4O3 — CID 147763179

IUPAC1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C27H26F2N4O3/c1-32-25(17-33-8-10-35-11-9-33)24(16-31-32)19-2-3-20-15-30-22(13-21(20)12-19)14-26(34)18-4-6-23(7-5-18)36-27(28)29/h2-7,12-13,15-16,27H,8-11,14,17H2,1H3
InChIKeyHEMCABGKWJUQDM-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.49
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 147763179) has the molecular formula C27H26F2N4O3 and a molecular weight of 492.53 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID147763179
Molecular FormulaC27H26F2N4O3
Molecular Weight492.53 g/mol
Exact Mass492.20
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C27H26F2N4O3/c1-32-25(17-33-8-10-35-11-9-33)24(16-31-32)19-2-3-20-15-30-22(13-21(20)12-19)14-26(34)18-4-6-23(7-5-18)36-27(28)29/h2-7,12-13,15-16,27H,8-11,14,17H2,1H3
InChIKeyHEMCABGKWJUQDM-UHFFFAOYSA-N
XLogP4.49
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3-Methoxy-5-methylphenyl)-4-(2-(4-acetylphenyl)pyridin-4-yl)-pyrazol-1-yl]acetonitrile
CID 45482655
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]oxyethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168295357
4-(difluoromethoxy)-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
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2-[4-[2-(4-Acetylphenyl)-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 45483059
US9828369, Example 132
CID 118928942
(2E)-5-methoxy-2-[[4-(1-quinolin-4-yltriazol-4-yl)phenyl]methylidene]-3H-inden-1-one
CID 132519915
US9896452, Ex. A114
CID 117727953
US20240336591, Example 8
CID 167444628
6-Fluoro-3-(4-methoxybenzoyl)-4-(morpholin-4-YL)quinoline
CID 20882564
N-[2-(4-fluorophenoxy)ethyl]-N-methyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 46977232
1-[2-Methyl-4-[[2-methyl-6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-3-yl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
CID 25057989
1-[4-[[2-Methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
CID 25057990

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 147763179) is 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC(F)F)cc4)cc3c2)c1CN1CCOCC1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is HEMCABGKWJUQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O3/c1-32-25(17-33-8-10-35-11-9-33)24(16-31-32)19-2-3-20-15-30-22(13-21(20)12-19)14-26(34)18-4-6-23(7-5-18)36-27(28)29/h2-7,12-13,15-16,27H,8-11,14,17H2,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 492.53 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147763179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).