2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

C35H51FN4O8 — CID 165024454

IUPAC2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C35H51FN4O8/c1-47-21-23-16-37-35(38-17-23)39-10-7-24(8-11-39)28-13-25(28)9-12-48-27-6-5-26(29(36)15-27)14-32(44)40-18-22(19-40)3-2-4-30(42)33(45)34(46)31(43)20-41/h5-6,15-17,22,24-25,28,30-31,33-34,41-43,45-46H,2-4,7-14,18-21H2,1H3/t25-,28-,30+,31-,33-,34-/m1/s1
InChIKeySQFUFAAYEIQXFN-NZKSYFODSA-N
MW674.81 g/mol
LogP1.69
Rot. Bonds18

About 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone

2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (PubChem CID 165024454) has the molecular formula C35H51FN4O8 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
PubChem CID165024454
Molecular FormulaC35H51FN4O8
Molecular Weight674.81 g/mol
Exact Mass674.37
IUPAC Name2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
SMILESCOCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)nc1
InChIInChI=1S/C35H51FN4O8/c1-47-21-23-16-37-35(38-17-23)39-10-7-24(8-11-39)28-13-25(28)9-12-48-27-6-5-26(29(36)15-27)14-32(44)40-18-22(19-40)3-2-4-30(42)33(45)34(46)31(43)20-41/h5-6,15-17,22,24-25,28,30-31,33-34,41-43,45-46H,2-4,7-14,18-21H2,1H3/t25-,28-,30+,31-,33-,34-/m1/s1
InChIKeySQFUFAAYEIQXFN-NZKSYFODSA-N
XLogP1.69
TPSA168.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone with MolForge

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 78116890
2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
CID 156723824
2-[4-[3-[(1R,5S)-3-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]propoxy]-2-fluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 164962339
2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165038784
2-[2-fluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-N-methyl-N-(oxetan-3-yl)acetamide
CID 123599436
1-(3-fluoroazetidin-1-yl)-2-[4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571693
1-(azetidin-1-yl)-2-[2,6-difluoro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 123401204
2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
CID 78117252
1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 71571816
1-[(3aR,6aR)-1-(2,3,4,5,6-pentahydroxyhexyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]ethanone
CID 174188963
2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone
CID 78116744
tert-butyl 4-[(1R,2S)-2-[2-[3-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate;2-chloro-5-(methoxymethyl)pyrimidine;methyl 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]acetate
CID 165048098

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?
The IUPAC name of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone (CID 165024454) is 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3ccc(CC(=O)N4CC(CCC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)nc1.
What is the InChIKey of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?
The InChIKey is SQFUFAAYEIQXFN-NZKSYFODSA-N. The full InChI is InChI=1S/C35H51FN4O8/c1-47-21-23-16-37-35(38-17-23)39-10-7-24(8-11-39)28-13-25(28)9-12-48-27-6-5-26(29(36)15-27)14-32(44)40-18-22(19-40)3-2-4-30(42)33(45)34(46)31(43)20-41/h5-6,15-17,22,24-25,28,30-31,33-34,41-43,45-46H,2-4,7-14,18-21H2,1H3/t25-,28-,30+,31-,33-,34-/m1/s1.
What are the key properties of 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone?
2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone has a molecular weight of 674.81 g/mol, XLogP of 1.69, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[(1S,2R)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 165024454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).