N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide

C29H40FN3O4 — CID 67270278

IUPACN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)nc21
InChIInChI=1S/C29H40FN3O4/c1-28(2,3)15-21-10-11-25-27(32-21)23(16-29(37-25)12-5-13-29)31-17-24(34)22(33-26(35)18-36-4)14-19-6-8-20(30)9-7-19/h6-11,22-24,31,34H,5,12-18H2,1-4H3,(H,33,35)/t22-,23-,24+/m0/s1
InChIKeyAFSNAEOJDOCFPY-KMDXXIMOSA-N
MW513.65 g/mol
LogP3.88
Rot. Bonds10

About N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide (PubChem CID 67270278) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
PubChem CID67270278
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
SMILESCOCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)nc21
InChIInChI=1S/C29H40FN3O4/c1-28(2,3)15-21-10-11-25-27(32-21)23(16-29(37-25)12-5-13-29)31-17-24(34)22(33-26(35)18-36-4)14-19-6-8-20(30)9-7-19/h6-11,22-24,31,34H,5,12-18H2,1-4H3,(H,33,35)/t22-,23-,24+/m0/s1
InChIKeyAFSNAEOJDOCFPY-KMDXXIMOSA-N
XLogP3.88
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide (CID 67270278) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide is COCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)nc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The InChIKey is AFSNAEOJDOCFPY-KMDXXIMOSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-28(2,3)15-21-10-11-25-27(32-21)23(16-29(37-25)12-5-13-29)31-17-24(34)22(33-26(35)18-36-4)14-19-6-8-20(30)9-7-19/h6-11,22-24,31,34H,5,12-18H2,1-4H3,(H,33,35)/t22-,23-,24+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide has a molecular weight of 513.65 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[3,2-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 67270278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).