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

C29H40FN3O3 — CID 68699050

IUPACN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
InChIKeySAHAOYKXDZOYLC-KKUQBAQOSA-N
MW497.66 g/mol
LogP4.56
Rot. Bonds8

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

N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68699050) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID68699050
Molecular FormulaC29H40FN3O3
Molecular Weight497.66 g/mol
Exact Mass497.31
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1
InChIKeySAHAOYKXDZOYLC-KKUQBAQOSA-N
XLogP4.56
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide (CID 68699050) is N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is SAHAOYKXDZOYLC-KKUQBAQOSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-18-7-8-20(12-23(18)30)13-24(33-19(2)34)26(35)17-31-25-15-29(9-6-10-29)36-27-22(25)11-21(16-32-27)14-28(3,4)5/h7-8,11-12,16,24-26,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t24-,25-,26+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 497.66 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68699050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).