N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

C28H32F2N4O3 — CID 68695266

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(-c3ccn(C)n3)cc21
InChIInChI=1S/C28H32F2N4O3/c1-17(35)32-24(12-18-10-20(29)14-21(30)11-18)26(36)16-31-25-15-28(7-3-8-28)37-27-5-4-19(13-22(25)27)23-6-9-34(2)33-23/h4-6,9-11,13-14,24-26,31,36H,3,7-8,12,15-16H2,1-2H3,(H,32,35)/t24-,25-,26-/m0/s1
InChIKeyUSKOEQBOLIXBGA-GSDHBNRESA-N
MW510.59 g/mol
LogP3.81
Rot. Bonds8

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (PubChem CID 68695266) has the molecular formula C28H32F2N4O3 and a molecular weight of 510.59 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
PubChem CID68695266
Molecular FormulaC28H32F2N4O3
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(-c3ccn(C)n3)cc21
InChIInChI=1S/C28H32F2N4O3/c1-17(35)32-24(12-18-10-20(29)14-21(30)11-18)26(36)16-31-25-15-28(7-3-8-28)37-27-5-4-19(13-22(25)27)23-6-9-34(2)33-23/h4-6,9-11,13-14,24-26,31,36H,3,7-8,12,15-16H2,1-2H3,(H,32,35)/t24-,25-,26-/m0/s1
InChIKeyUSKOEQBOLIXBGA-GSDHBNRESA-N
XLogP3.81
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-ethylspiro[3,4-dihydrochromene-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68695071
N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68694679
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-thiophen-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68697202
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2-methylpropan-2-yl)oxy]spiro[3,4-dihydrochromene-2,3'-oxetane]-4-yl]amino]butan-2-yl]acetamide
CID 71814855
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68697641
N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698075
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(4S)-6-pyrrolidin-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 154298823
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68694914
N-[(2S,3R)-4-[[(4S)-6-cyanospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 154299621
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68696551
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68701217

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (CID 68695266) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(-c3ccn(C)n3)cc21.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is USKOEQBOLIXBGA-GSDHBNRESA-N. The full InChI is InChI=1S/C28H32F2N4O3/c1-17(35)32-24(12-18-10-20(29)14-21(30)11-18)26(36)16-31-25-15-28(7-3-8-28)37-27-5-4-19(13-22(25)27)23-6-9-34(2)33-23/h4-6,9-11,13-14,24-26,31,36H,3,7-8,12,15-16H2,1-2H3,(H,32,35)/t24-,25-,26-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 510.59 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68695266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).