N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

C27H33F4N3O3 — CID 67306029

IUPACN-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C[C@H](C)C(F)(F)F)cc21
InChIInChI=1S/C27H33F4N3O3/c1-16(27(29,30)31)9-19-11-21-23(13-26(7-4-8-26)37-25(21)33-14-19)32-15-24(36)22(34-17(2)35)12-18-5-3-6-20(28)10-18/h3,5-6,10-11,14,16,22-24,32,36H,4,7-9,12-13,15H2,1-2H3,(H,34,35)/t16-,22-,23-,24-/m0/s1
InChIKeyOAXMWLBSWJPLPK-GRYKHCQJSA-N
MW523.57 g/mol
LogP4.41
Rot. Bonds9

About N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (PubChem CID 67306029) has the molecular formula C27H33F4N3O3 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
PubChem CID67306029
Molecular FormulaC27H33F4N3O3
Molecular Weight523.57 g/mol
Exact Mass523.25
IUPAC NameN-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C[C@H](C)C(F)(F)F)cc21
InChIInChI=1S/C27H33F4N3O3/c1-16(27(29,30)31)9-19-11-21-23(13-26(7-4-8-26)37-25(21)33-14-19)32-15-24(36)22(34-17(2)35)12-18-5-3-6-20(28)10-18/h3,5-6,10-11,14,16,22-24,32,36H,4,7-9,12-13,15H2,1-2H3,(H,34,35)/t16-,22-,23-,24-/m0/s1
InChIKeyOAXMWLBSWJPLPK-GRYKHCQJSA-N
XLogP4.41
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (CID 67306029) is N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cccc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(C[C@H](C)C(F)(F)F)cc21.
What is the InChIKey of N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is OAXMWLBSWJPLPK-GRYKHCQJSA-N. The full InChI is InChI=1S/C27H33F4N3O3/c1-16(27(29,30)31)9-19-11-21-23(13-26(7-4-8-26)37-25(21)33-14-19)32-15-24(36)22(34-17(2)35)12-18-5-3-6-20(28)10-18/h3,5-6,10-11,14,16,22-24,32,36H,4,7-9,12-13,15H2,1-2H3,(H,34,35)/t16-,22-,23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 523.57 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 67306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).