N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

C26H28F2N4O3S — CID 68697641

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(-c3nccs3)cc21
InChIInChI=1S/C26H28F2N4O3S/c1-15(33)32-21(9-16-7-18(27)11-19(28)8-16)23(34)14-30-22-12-26(3-2-4-26)35-24-20(22)10-17(13-31-24)25-29-5-6-36-25/h5-8,10-11,13,21-23,30,34H,2-4,9,12,14H2,1H3,(H,32,33)/t21-,22-,23-/m0/s1
InChIKeyJZFJZJSAAVLHAD-VABKMULXSA-N
MW514.60 g/mol
LogP3.93
Rot. Bonds8

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (PubChem CID 68697641) has the molecular formula C26H28F2N4O3S and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
PubChem CID68697641
Molecular FormulaC26H28F2N4O3S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(-c3nccs3)cc21
InChIInChI=1S/C26H28F2N4O3S/c1-15(33)32-21(9-16-7-18(27)11-19(28)8-16)23(34)14-30-22-12-26(3-2-4-26)35-24-20(22)10-17(13-31-24)25-29-5-6-36-25/h5-8,10-11,13,21-23,30,34H,2-4,9,12,14H2,1H3,(H,32,33)/t21-,22-,23-/m0/s1
InChIKeyJZFJZJSAAVLHAD-VABKMULXSA-N
XLogP3.93
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide with MolForge

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Related Compounds

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
N-[(2S,3S)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[3-fluoro-5-(1,3-thiazol-5-yl)phenyl]-3-hydroxybutan-2-yl]acetamide
CID 67270905
N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-[(2S)-3,3,3-trifluoro-2-methylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 67306029
N-[(2S,3S)-1-(3-fluorophenyl)-3-hydroxy-4-[[(4S)-6-(3,3,3-trifluoro-1-hydroxy-2-methylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68694480
N-[(2S,3S)-4-[[(4S)-6-[(1R)-1-fluoro-2,2-dimethylpropyl]spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68704120
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,3R)-1-(3,5-difluorophenyl)-4-[[(2R,4R)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,3'-oxolane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68697440
(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
(2R)-N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl]-2-hydroxypropanamide
CID 71457468
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1-methylpyrazol-3-yl)spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide
CID 68695266
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(7-fluoro-1,3-benzodioxol-5-yl)-3-hydroxybutan-2-yl]acetamide
CID 67270682
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)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide (CID 68697641) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(-c3nccs3)cc21.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is JZFJZJSAAVLHAD-VABKMULXSA-N. The full InChI is InChI=1S/C26H28F2N4O3S/c1-15(33)32-21(9-16-7-18(27)11-19(28)8-16)23(34)14-30-22-12-26(3-2-4-26)35-24-20(22)10-17(13-31-24)25-29-5-6-36-25/h5-8,10-11,13,21-23,30,34H,2-4,9,12,14H2,1H3,(H,32,33)/t21-,22-,23-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 514.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(4S)-6-(1,3-thiazol-2-yl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 68697641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).