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

C31H40FN3O4 — CID 25142662

IUPACN-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
SMILESC#Cc1cc(CC(NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C31H40FN3O4/c1-6-22-12-20(8-9-24(22)32)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(10-7-11-31)39-29-23(26)13-21(17-34-29)15-30(2,3)4/h1,8-9,12-13,17,25-27,33,36H,7,10-11,14-16,18-19H2,2-5H3,(H,35,37)/t25?,26-,27+/m0/s1
InChIKeyXMDOGYLRIDFOSQ-GDRMZMBQSA-N
MW537.68 g/mol
LogP3.86
Rot. Bonds10

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

N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide (PubChem CID 25142662) has the molecular formula C31H40FN3O4 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
PubChem CID25142662
Molecular FormulaC31H40FN3O4
Molecular Weight537.68 g/mol
Exact Mass537.30
IUPAC NameN-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
SMILESC#Cc1cc(CC(NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C31H40FN3O4/c1-6-22-12-20(8-9-24(22)32)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(10-7-11-31)39-29-23(26)13-21(17-34-29)15-30(2,3)4/h1,8-9,12-13,17,25-27,33,36H,7,10-11,14-16,18-19H2,2-5H3,(H,35,37)/t25?,26-,27+/m0/s1
InChIKeyXMDOGYLRIDFOSQ-GDRMZMBQSA-N
XLogP3.86
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide (CID 25142662) is N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide is C#Cc1cc(CC(NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F.
What is the InChIKey of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
The InChIKey is XMDOGYLRIDFOSQ-GDRMZMBQSA-N. The full InChI is InChI=1S/C31H40FN3O4/c1-6-22-12-20(8-9-24(22)32)14-25(35-28(37)19-38-5)27(36)18-33-26-16-31(10-7-11-31)39-29-23(26)13-21(17-34-29)15-30(2,3)4/h1,8-9,12-13,17,25-27,33,36H,7,10-11,14-16,18-19H2,2-5H3,(H,35,37)/t25?,26-,27+/m0/s1.
What are the key properties of N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide?
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide has a molecular weight of 537.68 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-ethynyl-4-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide is sourced from PubChem (CID 25142662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).