N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide

C30H32F2N4O2S — CID 11671203

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ccsc3)c2)CCc2nn(C)cc2C1
InChIInChI=1S/C30H32F2N4O2S/c1-19(37)34-28(12-20-10-25(31)14-26(32)11-20)29(38)16-33-30(8-6-27-23(15-30)17-36(2)35-27)24-5-3-4-21(13-24)22-7-9-39-18-22/h3-5,7,9-11,13-14,17-18,28-29,33,38H,6,8,12,15-16H2,1-2H3,(H,34,37)
InChIKeyCVOUEFOKLXXVDX-UHFFFAOYSA-N
MW550.68 g/mol
LogP4.51
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide (PubChem CID 11671203) has the molecular formula C30H32F2N4O2S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
PubChem CID11671203
Molecular FormulaC30H32F2N4O2S
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ccsc3)c2)CCc2nn(C)cc2C1
InChIInChI=1S/C30H32F2N4O2S/c1-19(37)34-28(12-20-10-25(31)14-26(32)11-20)29(38)16-33-30(8-6-27-23(15-30)17-36(2)35-27)24-5-3-4-21(13-24)22-7-9-39-18-22/h3-5,7,9-11,13-14,17-18,28-29,33,38H,6,8,12,15-16H2,1-2H3,(H,34,37)
InChIKeyCVOUEFOKLXXVDX-UHFFFAOYSA-N
XLogP4.51
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[4-methoxyimino-1-(3-thiophen-3-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 11512223
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(1-thiophen-3-ylcyclohexyl)amino]butan-2-yl]acetamide
CID 58591392
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[3-(furan-3-yl)phenyl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68667805
N-[4-[[1-[3-(5-acetylthiophen-3-yl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591525
N-[(2S,3R)-4-[[2-amino-6-(3-tert-butylphenyl)-7,8-dihydro-5H-quinazolin-6-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 46877606
N-[4-[[2-acetyl-5-(3-tert-butylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 58659085
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3-methyl-2-pyridinyl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
CID 58591279
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-iodophenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 58591323
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-prop-1-ynylphenyl)cyclopropyl]amino]butan-2-yl]acetamide
CID 68540572
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-(3-propan-2-ylphenyl)cyclohexyl]amino]butan-2-yl]acetamide
CID 68539303
N-[(2S,3S)-4-[[1-(3-butan-2-ylphenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69471470
N-[4-[[1-benzyl-2-oxo-4-(3-propan-2-ylphenyl)piperidin-4-yl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 69170375

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide (CID 11671203) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-c3ccsc3)c2)CCc2nn(C)cc2C1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?
The InChIKey is CVOUEFOKLXXVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O2S/c1-19(37)34-28(12-20-10-25(31)14-26(32)11-20)29(38)16-33-30(8-6-27-23(15-30)17-36(2)35-27)24-5-3-4-21(13-24)22-7-9-39-18-22/h3-5,7,9-11,13-14,17-18,28-29,33,38H,6,8,12,15-16H2,1-2H3,(H,34,37).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide has a molecular weight of 550.68 g/mol, XLogP of 4.51, 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-[[2-methyl-5-(3-thiophen-3-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11671203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).