N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide

C35H43FN2O3 — CID 158466580

IUPACN-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(-c2ccncc2)c1)[C@H](O)CC[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C35H43FN2O3/c1-23(39)38-31(19-25-16-28(20-29(36)17-25)26-10-14-37-15-11-26)32(40)8-7-27-22-35(12-5-13-35)41-33-9-6-24(18-30(27)33)21-34(2,3)4/h6,9-11,14-18,20,27,31-32,40H,5,7-8,12-13,19,21-22H2,1-4H3,(H,38,39)/t27-,31-,32+/m0/s1
InChIKeyLQZITPMPHWQXTM-SUXPEFEVSA-N
MW558.74 g/mol
LogP7.15
Rot. Bonds9

About N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide

N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide (PubChem CID 158466580) has the molecular formula C35H43FN2O3 and a molecular weight of 558.74 g/mol. Its IUPAC name is N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide
PubChem CID158466580
Molecular FormulaC35H43FN2O3
Molecular Weight558.74 g/mol
Exact Mass558.33
IUPAC NameN-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(-c2ccncc2)c1)[C@H](O)CC[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21
InChIInChI=1S/C35H43FN2O3/c1-23(39)38-31(19-25-16-28(20-29(36)17-25)26-10-14-37-15-11-26)32(40)8-7-27-22-35(12-5-13-35)41-33-9-6-24(18-30(27)33)21-34(2,3)4/h6,9-11,14-18,20,27,31-32,40H,5,7-8,12-13,19,21-22H2,1-4H3,(H,38,39)/t27-,31-,32+/m0/s1
InChIKeyLQZITPMPHWQXTM-SUXPEFEVSA-N
XLogP7.15
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide (CID 158466580) is N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(-c2ccncc2)c1)[C@H](O)CC[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide?
The InChIKey is LQZITPMPHWQXTM-SUXPEFEVSA-N. The full InChI is InChI=1S/C35H43FN2O3/c1-23(39)38-31(19-25-16-28(20-29(36)17-25)26-10-14-37-15-11-26)32(40)8-7-27-22-35(12-5-13-35)41-33-9-6-24(18-30(27)33)21-34(2,3)4/h6,9-11,14-18,20,27,31-32,40H,5,7-8,12-13,19,21-22H2,1-4H3,(H,38,39)/t27-,31-,32+/m0/s1.
What are the key properties of N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide?
N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide has a molecular weight of 558.74 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-5-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-1-(3-fluoro-5-pyridin-4-ylphenyl)-3-hydroxypentan-2-yl]acetamide is sourced from PubChem (CID 158466580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).