N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

C29H26ClF3N4O — CID 130297546

IUPACN-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3NC(C)c3ccc(F)cc3Cl)cc2)cc1
InChIInChI=1S/C29H26ClF3N4O/c1-3-29(32,33)21-8-4-19(5-9-21)16-26(38)37-23-11-6-20(7-12-23)27-28(35-15-14-34-27)36-18(2)24-13-10-22(31)17-25(24)30/h4-15,17-18H,3,16H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyPOSRUMYWHIHAOE-UHFFFAOYSA-N
MW539.00 g/mol
LogP7.79
Rot. Bonds9

About N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide

N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (PubChem CID 130297546) has the molecular formula C29H26ClF3N4O and a molecular weight of 539.00 g/mol. Its IUPAC name is N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
PubChem CID130297546
Molecular FormulaC29H26ClF3N4O
Molecular Weight539.00 g/mol
Exact Mass538.17
IUPAC NameN-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
SMILESCCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3NC(C)c3ccc(F)cc3Cl)cc2)cc1
InChIInChI=1S/C29H26ClF3N4O/c1-3-29(32,33)21-8-4-19(5-9-21)16-26(38)37-23-11-6-20(7-12-23)27-28(35-15-14-34-27)36-18(2)24-13-10-22(31)17-25(24)30/h4-15,17-18H,3,16H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyPOSRUMYWHIHAOE-UHFFFAOYSA-N
XLogP7.79
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.00
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[3-(2-chlorophenyl)pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 126530751
N-[4-[3-[[(1S)-1-(4-chlorophenyl)ethyl]-methylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 130297341
2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-(2-ethylphenyl)pyrazin-2-yl]phenyl]acetamide
CID 138751961
1-[4-[3-(4-chlorophenyl)pyrazin-2-yl]phenyl]-3-[4-(1,1-difluoropropyl)phenyl]propan-2-one
CID 148544424
2-[4-(1,1-difluoropropyl)phenyl]-N-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyrazin-2-yl]phenyl]acetamide
CID 135306440
1-[4-(1,1-difluoropropyl)phenyl]-3-[4-[3-[(2-hydroxy-1-phenylethyl)amino]pyrazin-2-yl]phenyl]propan-2-one
CID 152832065
N-[4-[3-[1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 146440995
N-[4-[3-[(1R)-1-(2-chlorophenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]acetamide
CID 126529122
N-[4-[3-[2-(2-cyclopropylphenyl)ethoxy]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide
CID 175165866
2-[4-(1,1-difluoro-2-hydroxypropyl)phenyl]-N-[4-[3-[1-(2,4-dimethylphenyl)ethoxy]pyrazin-2-yl]phenyl]acetamide
CID 146440999
4-[1-(2-chloro-4-fluorophenyl)ethylamino]-N-methylbenzamide
CID 43781065
3-(4-aminophenyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]pyrazin-2-amine
CID 126562201

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The IUPAC name of N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide (CID 130297546) is N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The canonical SMILES for N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is CCC(F)(F)c1ccc(CC(=O)Nc2ccc(-c3nccnc3NC(C)c3ccc(F)cc3Cl)cc2)cc1.
What is the InChIKey of N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
The InChIKey is POSRUMYWHIHAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O/c1-3-29(32,33)21-8-4-19(5-9-21)16-26(38)37-23-11-6-20(7-12-23)27-28(35-15-14-34-27)36-18(2)24-13-10-22(31)17-25(24)30/h4-15,17-18H,3,16H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide?
N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide has a molecular weight of 539.00 g/mol, XLogP of 7.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[1-(2-chloro-4-fluorophenyl)ethylamino]pyrazin-2-yl]phenyl]-2-[4-(1,1-difluoropropyl)phenyl]acetamide is sourced from PubChem (CID 130297546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).