2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide

C28H24F2N6O3S2 — CID 138579392

IUPAC2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(S(C)(=O)=O)cnc1NCc1ccc(-c2ccc3cnnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N6O3S2/c1-15(16-5-7-23(29)24(30)10-16)35-28(37)22-11-20(41(2,38)39)14-33-27(22)32-13-19-6-8-25(40-19)17-3-4-18-12-34-36-26(31)21(18)9-17/h3-12,14-15H,13H2,1-2H3,(H2,31,36)(H,32,33)(H,35,37)/t15-/m0/s1
InChIKeyXZDHKVLYWODEJZ-HNNXBMFYSA-N
MW594.67 g/mol
LogP5.12
Rot. Bonds8

About 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide

2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide (PubChem CID 138579392) has the molecular formula C28H24F2N6O3S2 and a molecular weight of 594.67 g/mol. Its IUPAC name is 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
PubChem CID138579392
Molecular FormulaC28H24F2N6O3S2
Molecular Weight594.67 g/mol
Exact Mass594.13
IUPAC Name2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(S(C)(=O)=O)cnc1NCc1ccc(-c2ccc3cnnc(N)c3c2)s1)c1ccc(F)c(F)c1
InChIInChI=1S/C28H24F2N6O3S2/c1-15(16-5-7-23(29)24(30)10-16)35-28(37)22-11-20(41(2,38)39)14-33-27(22)32-13-19-6-8-25(40-19)17-3-4-18-12-34-36-26(31)21(18)9-17/h3-12,14-15H,13H2,1-2H3,(H2,31,36)(H,32,33)(H,35,37)/t15-/m0/s1
InChIKeyXZDHKVLYWODEJZ-HNNXBMFYSA-N
XLogP5.12
TPSA139.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[1-(3,4-difluorophenyl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 77457594
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 75964501
2-[[5-(2-amino-1,3-benzothiazol-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 88852211
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-bromo-N-[(3,4-difluorophenyl)methyl]pyridine-3-carboxamide
CID 67086389
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-[(3,4-difluorophenyl)methyl]-6-propylpyrazine-2-carboxamide
CID 67086312
3-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide;N-[(3,4-difluorophenyl)methyl]-2-[[2-[4-formamido-3-(methylamino)phenoxy]-1-phenylethyl]amino]pyridine-3-carboxamide
CID 145300826
N-[(3,4-difluorophenyl)methyl]-2-[[5-(1-methylimidazo[4,5-c]isoquinolin-8-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 52932433
2-(5-amino-2-pyridinyl)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 107337738
N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 134049414
N-[1-(3,4-difluorophenyl)ethyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 43003466
5-amino-N-[1-[3-[5-[(cyclopentylamino)methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
CID 174237486
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-N-(4-fluoro-3-hydroxyphenyl)pyridine-3-carboxamide
CID 122546311

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
The IUPAC name of 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide (CID 138579392) is 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide is C[C@H](NC(=O)c1cc(S(C)(=O)=O)cnc1NCc1ccc(-c2ccc3cnnc(N)c3c2)s1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
The InChIKey is XZDHKVLYWODEJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H24F2N6O3S2/c1-15(16-5-7-23(29)24(30)10-16)35-28(37)22-11-20(41(2,38)39)14-33-27(22)32-13-19-6-8-25(40-19)17-3-4-18-12-34-36-26(31)21(18)9-17/h3-12,14-15H,13H2,1-2H3,(H2,31,36)(H,32,33)(H,35,37)/t15-/m0/s1.
What are the key properties of 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide?
2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide has a molecular weight of 594.67 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophthalazin-6-yl)thiophen-2-yl]methylamino]-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-5-methylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 138579392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).