2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane

C27H24ClFN2O3S — CID 160663527

IUPAC2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane
SMILESC.O=C(Cc1ccc2cncc(Cl)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ccc(F)cn2)cc1
InChIInChI=1S/C26H20ClFN2O3S.CH4/c27-25-14-29-12-18-2-1-16(9-23(18)25)10-26(31)24-11-22(24)17-3-7-21(8-4-17)34(32,33)15-20-6-5-19(28)13-30-20;/h1-9,12-14,22,24H,10-11,15H2;1H4/t22?,24-;/m1./s1
InChIKeyRLZHLKYMFPGZFC-UQZMLHJPSA-N
MW511.02 g/mol
LogP5.95
Rot. Bonds7

About 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane

2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane (PubChem CID 160663527) has the molecular formula C27H24ClFN2O3S and a molecular weight of 511.02 g/mol. Its IUPAC name is 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane.

Molecular Properties

Compound Name2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane
PubChem CID160663527
Molecular FormulaC27H24ClFN2O3S
Molecular Weight511.02 g/mol
Exact Mass510.12
IUPAC Name2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane
SMILESC.O=C(Cc1ccc2cncc(Cl)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ccc(F)cn2)cc1
InChIInChI=1S/C26H20ClFN2O3S.CH4/c27-25-14-29-12-18-2-1-16(9-23(18)25)10-26(31)24-11-22(24)17-3-7-21(8-4-17)34(32,33)15-20-6-5-19(28)13-30-20;/h1-9,12-14,22,24H,10-11,15H2;1H4/t22?,24-;/m1./s1
InChIKeyRLZHLKYMFPGZFC-UQZMLHJPSA-N
XLogP5.95
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]-2-[4-(2,2,2-trifluoroethyl)isoquinolin-6-yl]ethanone
CID 160768487
2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyridin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
CID 157247306
2-(1,2-benzothiazol-6-yl)-1-[(1R)-2-[4-(pyrimidin-2-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
CID 157247303
2-isoquinolin-6-yl-1-[(1R)-2-(4-piperazin-1-ylsulfonylphenyl)cyclopropyl]ethanone
CID 149052373
2-isoquinolin-6-yl-1-[(1R,2R)-2-[4-(2-pyridin-3-ylsulfonylacetyl)phenyl]cyclopropyl]ethanone;methane
CID 159296844
[4-[(1R,2R)-2-[(4-chloroisoquinolin-6-yl)carbamoyl]cyclopropyl]phenyl]methyl N-(4-methylphenyl)sulfonylcarbamate
CID 142446825
N-(4-chloroisoquinolin-6-yl)-2-[4-[(5-chloro-2-pyridinyl)sulfamoyl]phenyl]cyclopropane-1-carboxamide
CID 155370542
2-naphthalen-2-yl-1-[(1R)-2-[4-(piperidin-4-ylmethylsulfonyl)phenyl]cyclopropyl]ethanone
CID 160700648
2-(4-fluorophenyl)-1-[(1S,2S)-2-phenylcyclopropyl]ethanone
CID 159213870
2-(8-chloronaphthalen-2-yl)-1-[(1R,2R)-2-(3-propan-2-ylphenyl)cyclopropyl]ethanone;2-(8-chloronaphthalen-2-yl)-1-[2-(3-propan-2-ylphenyl)cyclopropyl]ethanone;2-(1-fluoronaphthalen-2-yl)-1-[(1R,2R)-2-(3-propan-2-ylphenyl)cyclopropyl]ethanone;2-(1-fluoronaphthalen-2-yl)-1-[(1R,2R)-2-(4-propan-2-ylphenyl)cyclopropyl]ethanone;2-(1-fluoronaphthalen-2-yl)-1-[2-(3-propan-2-ylphenyl)cyclopropyl]ethanone;2-(1-fluoronaphthalen-2-yl)-1-[2-(4-propan-2-ylphenyl)cyclopropyl]ethanone;2-(8-methylnaphthalen-2-yl)-1-[(1R,2R)-2-(3-propan-2-ylphenyl)cyclopropyl]ethanone;2-(8-methylnaphthalen-2-yl)-1-[2-(3-propan-2-ylphenyl)cyclopropyl]ethanone;2-naphthalen-2-yl-1-[(1R,2R)-2-(3-propan-2-ylphenyl)cyclopropyl]ethanone;2-naphthalen-2-yl-1-[2-(3-propan-2-ylphenyl)cyclopropyl]ethanone
CID 161384134
trans-(1R,2R)-N-(4-chloro-5-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 155370570
2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 161481362

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane?
The IUPAC name of 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane (CID 160663527) is 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane.
What is the SMILES notation for 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane?
The canonical SMILES for 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane is C.O=C(Cc1ccc2cncc(Cl)c2c1)[C@@H]1CC1c1ccc(S(=O)(=O)Cc2ccc(F)cn2)cc1.
What is the InChIKey of 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane?
The InChIKey is RLZHLKYMFPGZFC-UQZMLHJPSA-N. The full InChI is InChI=1S/C26H20ClFN2O3S.CH4/c27-25-14-29-12-18-2-1-16(9-23(18)25)10-26(31)24-11-22(24)17-3-7-21(8-4-17)34(32,33)15-20-6-5-19(28)13-30-20;/h1-9,12-14,22,24H,10-11,15H2;1H4/t22?,24-;/m1./s1.
What are the key properties of 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane?
2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane has a molecular weight of 511.02 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroisoquinolin-6-yl)-1-[(1R)-2-[4-[(5-fluoro-2-pyridinyl)methylsulfonyl]phenyl]cyclopropyl]ethanone;methane is sourced from PubChem (CID 160663527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).