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-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide

C29H38F3N3O4 — CID 68695405

IUPACN-[(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-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C29H38F3N3O4/c1-18(36)35-23(13-19-6-8-21(9-7-19)38-29(30,31)32)25(37)17-33-24-15-28(10-5-11-28)39-26-22(24)12-20(16-34-26)14-27(2,3)4/h6-9,12,16,23-25,33,37H,5,10-11,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1
InChIKeyVOPNGBLDZXPEHL-CCDWMCETSA-N
MW549.63 g/mol
LogP5.01
Rot. Bonds9

About 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-[4-(trifluoromethoxy)phenyl]butan-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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide (PubChem CID 68695405) has the molecular formula C29H38F3N3O4 and a molecular weight of 549.63 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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide
PubChem CID68695405
Molecular FormulaC29H38F3N3O4
Molecular Weight549.63 g/mol
Exact Mass549.28
IUPAC NameN-[(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-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIInChI=1S/C29H38F3N3O4/c1-18(36)35-23(13-19-6-8-21(9-7-19)38-29(30,31)32)25(37)17-33-24-15-28(10-5-11-28)39-26-22(24)12-20(16-34-26)14-27(2,3)4/h6-9,12,16,23-25,33,37H,5,10-11,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/m0/s1
InChIKeyVOPNGBLDZXPEHL-CCDWMCETSA-N
XLogP5.01
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-((2s,3r)-1-(4-Fluorophenyl)-3-Hydroxy-4-((6'-Neopentyl-3',4'-Dihydrospiro[cyclobutane-1,2'-Pyrano[2,3-B]pyridin]-4'-Yl)amino)butan-2-Yl)acetamide
CID 60202322
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-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 67306893
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
(2r)-N-[(2s,3r)-1-(1,3-Benzodioxol-5-Yl)-4-{[(4's)-6'-(2,2-Dimethylpropyl)-3',4'-Dihydrospiro[cyclobutane-1,2'-Pyrano[2,3-B]pyridin]-4'-Yl]amino}-3-Hydroxybutan-2-Yl]-2-Methoxypropanamide
CID 56940718
N-[(2S,3R)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 70690011
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-prop-2-enylphenyl)butan-2-yl]hex-5-enamide
CID 73345995
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-ethynyl-5-fluorophenyl)-3-hydroxybutan-2-yl]-2-methoxyacetamide
CID 25143473
N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]acetamide
CID 57515809
N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)-3'-hydroxyspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 60168050
N-[(2R,3S)-1-[[(4S)-6-(2,2-dimethylpropyl)-3'-hydroxyspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-2-hydroxyhex-5-en-3-yl]acetamide
CID 60168051
(2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]-2-fluoropropanamide
CID 67270250
N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-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 67270704

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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide (CID 68695405) is 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-[4-(trifluoromethoxy)phenyl]butan-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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)[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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide?
The InChIKey is VOPNGBLDZXPEHL-CCDWMCETSA-N. The full InChI is InChI=1S/C29H38F3N3O4/c1-18(36)35-23(13-19-6-8-21(9-7-19)38-29(30,31)32)25(37)17-33-24-15-28(10-5-11-28)39-26-22(24)12-20(16-34-26)14-27(2,3)4/h6-9,12,16,23-25,33,37H,5,10-11,13-15,17H2,1-4H3,(H,35,36)/t23-,24-,25+/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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-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]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide has a molecular weight of 549.63 g/mol, XLogP of 5.01, 9 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[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-[4-(trifluoromethoxy)phenyl]butan-2-yl]acetamide is sourced from PubChem (CID 68695405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).