tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate

C28H35F3N4O7 — CID 171557440

IUPACtert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C28H35F3N4O7/c1-26(2,3)40-23(37)15-38-17-8-6-16(7-9-17)10-22(36)33-11-19-25-24(41-27(4,5)42-25)18(14-39-19)34-21-13-32-12-20(35-21)28(29,30)31/h6-9,12-13,18-19,24-25H,10-11,14-15H2,1-5H3,(H,33,36)(H,34,35)/t18-,19+,24+,25-/m0/s1
InChIKeyFHEZDZCJCNSUFX-MKTUGGFXSA-N
MW596.60 g/mol
LogP3.27
Rot. Bonds9

About tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate

tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate (PubChem CID 171557440) has the molecular formula C28H35F3N4O7 and a molecular weight of 596.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate
PubChem CID171557440
Molecular FormulaC28H35F3N4O7
Molecular Weight596.60 g/mol
Exact Mass596.25
IUPAC Nametert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1
InChIInChI=1S/C28H35F3N4O7/c1-26(2,3)40-23(37)15-38-17-8-6-16(7-9-17)10-22(36)33-11-19-25-24(41-27(4,5)42-25)18(14-39-19)34-21-13-32-12-20(35-21)28(29,30)31/h6-9,12-13,18-19,24-25H,10-11,14-15H2,1-5H3,(H,33,36)(H,34,35)/t18-,19+,24+,25-/m0/s1
InChIKeyFHEZDZCJCNSUFX-MKTUGGFXSA-N
XLogP3.27
TPSA130.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate with MolForge

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Related Compounds

2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 167222029
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-N-methylacetamide
CID 167222097
2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 170982711
2-[4-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxymethyl]phenoxy]acetic acid
CID 170982739
2-[4-[[4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 170982750
(2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171400138
benzyl 2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]acetate
CID 171556981
benzyl N-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 171557080
tert-butyl 2-[3-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171557945
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide
CID 171558018
2-[3-[2-[(3,4-Dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171558367
benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate
CID 171558394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate (CID 171557440) is tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]32)cc1.
What is the InChIKey of tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate?
The InChIKey is FHEZDZCJCNSUFX-MKTUGGFXSA-N. The full InChI is InChI=1S/C28H35F3N4O7/c1-26(2,3)40-23(37)15-38-17-8-6-16(7-9-17)10-22(36)33-11-19-25-24(41-27(4,5)42-25)18(14-39-19)34-21-13-32-12-20(35-21)28(29,30)31/h6-9,12-13,18-19,24-25H,10-11,14-15H2,1-5H3,(H,33,36)(H,34,35)/t18-,19+,24+,25-/m0/s1.
What are the key properties of tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate?
tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate has a molecular weight of 596.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethyl]phenoxy]acetate is sourced from PubChem (CID 171557440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).