N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C28H40F2N4O3 — CID 68697569

IUPACN-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCNc1nc(CC(C)(C)C)cc2c1OC(C)(C)C[C@@H]2NC[C@H](O)[C@H](Cc1ccc(F)c(F)c1)NC(C)=O
InChIInChI=1S/C28H40F2N4O3/c1-16(35)33-22(11-17-8-9-20(29)21(30)10-17)24(36)15-32-23-14-28(5,6)37-25-19(23)12-18(13-27(2,3)4)34-26(25)31-7/h8-10,12,22-24,32,36H,11,13-15H2,1-7H3,(H,31,34)(H,33,35)/t22-,23-,24-/m0/s1
InChIKeyZKUYMTFTHGHSPJ-HJOGWXRNSA-N
MW518.65 g/mol
LogP4.29
Rot. Bonds9

About N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 68697569) has the molecular formula C28H40F2N4O3 and a molecular weight of 518.65 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID68697569
Molecular FormulaC28H40F2N4O3
Molecular Weight518.65 g/mol
Exact Mass518.31
IUPAC NameN-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCNc1nc(CC(C)(C)C)cc2c1OC(C)(C)C[C@@H]2NC[C@H](O)[C@H](Cc1ccc(F)c(F)c1)NC(C)=O
InChIInChI=1S/C28H40F2N4O3/c1-16(35)33-22(11-17-8-9-20(29)21(30)10-17)24(36)15-32-23-14-28(5,6)37-25-19(23)12-18(13-27(2,3)4)34-26(25)31-7/h8-10,12,22-24,32,36H,11,13-15H2,1-7H3,(H,31,34)(H,33,35)/t22-,23-,24-/m0/s1
InChIKeyZKUYMTFTHGHSPJ-HJOGWXRNSA-N
XLogP4.29
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.65
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide with MolForge

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Related Compounds

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-(2,2-dimethylpropyl)-8-(methylamino)spiro[3,4-dihydropyrano[2,3-c]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-[4-fluoro-3-(1,3-thiazol-2-yl)phenyl]-3-hydroxybutan-2-yl]-2-methoxyacetamide
CID 25142005
N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-8-(methylamino)-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 68698233
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,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
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)-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-(3,5-difluorophenyl)-4-[[(1R)-7-(2,2-dimethylpropyl)-3,3-dimethyl-4-oxo-1,2-dihydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68696804
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4S)-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 71815031
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-(4-chlorophenyl)-4-[[(2S,2'S,4S)-6-(2,2-dimethylpropyl)-2'-methylspiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68700024
N-[(3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluoro-3-imidazol-1-ylphenyl)-3-hydroxybutan-2-yl]acetamide
CID 25142788

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 68697569) is N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CNc1nc(CC(C)(C)C)cc2c1OC(C)(C)C[C@@H]2NC[C@H](O)[C@H](Cc1ccc(F)c(F)c1)NC(C)=O.
What is the InChIKey of N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is ZKUYMTFTHGHSPJ-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H40F2N4O3/c1-16(35)33-22(11-17-8-9-20(29)21(30)10-17)24(36)15-32-23-14-28(5,6)37-25-19(23)12-18(13-27(2,3)4)34-26(25)31-7/h8-10,12,22-24,32,36H,11,13-15H2,1-7H3,(H,31,34)(H,33,35)/t22-,23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 518.65 g/mol, XLogP of 4.29, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,4-difluorophenyl)-4-[[(4S)-6-(2,2-dimethylpropyl)-2,2-dimethyl-8-(methylamino)-3,4-dihydropyrano[2,3-c]pyridin-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 68697569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).