N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

C27H30F2N4O2S — CID 11504457

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCSc1nccc(-c2ccc3c(c2)C(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)CCC3)n1
InChIInChI=1S/C27H30F2N4O2S/c1-16(34)32-25(12-17-10-20(28)14-21(29)11-17)26(35)15-31-24-5-3-4-18-6-7-19(13-22(18)24)23-8-9-30-27(33-23)36-2/h6-11,13-14,24-26,31,35H,3-5,12,15H2,1-2H3,(H,32,34)
InChIKeySOANOHFTPFZKAK-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.22
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (PubChem CID 11504457) has the molecular formula C27H30F2N4O2S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
PubChem CID11504457
Molecular FormulaC27H30F2N4O2S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
SMILESCSc1nccc(-c2ccc3c(c2)C(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)CCC3)n1
InChIInChI=1S/C27H30F2N4O2S/c1-16(34)32-25(12-17-10-20(28)14-21(29)11-17)26(35)15-31-24-5-3-4-18-6-7-19(13-22(18)24)23-8-9-30-27(33-23)36-2/h6-11,13-14,24-26,31,35H,3-5,12,15H2,1-2H3,(H,32,34)
InChIKeySOANOHFTPFZKAK-UHFFFAOYSA-N
XLogP4.22
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667897
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(1-methylimidazol-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667896
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68667783
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(5-methylthiophen-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 11562135
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(7-pyrimidin-5-yl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-yl]acetamide
CID 11634112
N-[(2S,3R)-4-[[(1S)-7-tert-butyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 73356673
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68668407
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68536310
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide (CID 11504457) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is CSc1nccc(-c2ccc3c(c2)C(NCC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)CCC3)n1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
The InChIKey is SOANOHFTPFZKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2S/c1-16(34)32-25(12-17-10-20(28)14-21(29)11-17)26(35)15-31-24-5-3-4-18-6-7-19(13-22(18)24)23-8-9-30-27(33-23)36-2/h6-11,13-14,24-26,31,35H,3-5,12,15H2,1-2H3,(H,32,34).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide has a molecular weight of 512.63 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylsulfanylpyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11504457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).