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

C28H38FN3O3 — CID 68694914

IUPACN-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cnc(CC(C)(C)C)cc21
InChIInChI=1S/C28H38FN3O3/c1-18(33)32-23(12-19-6-8-20(29)9-7-19)25(34)16-31-24-15-28(10-5-11-28)35-26-17-30-21(13-22(24)26)14-27(2,3)4/h6-9,13,17,23-25,31,34H,5,10-12,14-16H2,1-4H3,(H,32,33)/t23-,24-,25-/m0/s1
InChIKeyKZOHQCQIMLYFFU-SDHOMARFSA-N
MW483.63 g/mol
LogP4.25
Rot. Bonds8

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

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68694914) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID68694914
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC NameN-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cnc(CC(C)(C)C)cc21
InChIInChI=1S/C28H38FN3O3/c1-18(33)32-23(12-19-6-8-20(29)9-7-19)25(34)16-31-24-15-28(10-5-11-28)35-26-17-30-21(13-22(24)26)14-27(2,3)4/h6-9,13,17,23-25,31,34H,5,10-12,14-16H2,1-4H3,(H,32,33)/t23-,24-,25-/m0/s1
InChIKeyKZOHQCQIMLYFFU-SDHOMARFSA-N
XLogP4.25
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68696551
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-methoxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68692499
N-[(2S,3R)-4-[[(4S)-6-(cyclopropylmethyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 67305556
N-[(2S,3S)-1-(4-fluorophenyl)-4-[[(4S)-7-fluoro-6-pyrazol-1-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68694679
N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[(4S)-6-(2,2,2-trifluoroethyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67304855
N-[(2S,3S)-1-[3-(dimethylamino)-4-fluorophenyl]-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68697385
N-[(2S,3S)-1-(4-chlorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclopentane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68700884
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-8-propan-2-yloxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide;N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-6-(2,2-dimethylpropyl)-8-propan-2-yloxyspiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 87543611
N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698075
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68701217
(2R)-N-[(2S,3R)-4-[[(4S)-6-(2-fluoro-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxypropanamide
CID 67270615
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]acetamide
CID 25142531

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 68694914) is N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2cnc(CC(C)(C)C)cc21.
What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is KZOHQCQIMLYFFU-SDHOMARFSA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-18(33)32-23(12-19-6-8-20(29)9-7-19)25(34)16-31-24-15-28(10-5-11-28)35-26-17-30-21(13-22(24)26)14-27(2,3)4/h6-9,13,17,23-25,31,34H,5,10-12,14-16H2,1-4H3,(H,32,33)/t23-,24-,25-/m0/s1.
What are the key properties of N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 483.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68694914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).