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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide

C29H40FN3O4 — CID 68695878

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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCOc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F
InChIInChI=1S/C29H40FN3O4/c1-18(34)33-23(13-19-7-8-26(36-5)22(30)12-19)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11-12,16,23-25,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1
InChIKeyRSABACCPSRMLRM-CCDWMCETSA-N
MW513.65 g/mol
LogP4.26
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]-1-(3-fluoro-4-methoxyphenyl)-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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 68695878) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 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-methoxyphenyl)-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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID68695878
Molecular FormulaC29H40FN3O4
Molecular Weight513.65 g/mol
Exact Mass513.30
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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCOc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F
InChIInChI=1S/C29H40FN3O4/c1-18(34)33-23(13-19-7-8-26(36-5)22(30)12-19)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11-12,16,23-25,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/t23-,24-,25+/m0/s1
InChIKeyRSABACCPSRMLRM-CCDWMCETSA-N
XLogP4.26
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide with MolForge

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Related Compounds

12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-(phenylmethyl)-9-((4-(2-(2-pyridinyl)ethoxy)phenyl)methyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463278
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
(2S)-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]oxolane-2-carboxamide
CID 25142266
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

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-methoxyphenyl)-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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide (CID 68695878) 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-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide is COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F.
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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is RSABACCPSRMLRM-CCDWMCETSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-18(34)33-23(13-19-7-8-26(36-5)22(30)12-19)25(35)17-31-24-15-29(9-6-10-29)37-27-21(24)11-20(16-32-27)14-28(2,3)4/h7-8,11-12,16,23-25,31,35H,6,9-10,13-15,17H2,1-5H3,(H,33,34)/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]-1-(3-fluoro-4-methoxyphenyl)-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-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 513.65 g/mol, XLogP of 4.26, 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]-1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68695878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).