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

C27H26F2N4O3 — CID 147763179

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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Sources

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