tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate

C27H36F2N6O6 — CID 171557344

IUPACtert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(C)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)nn2)C1
InChIInChI=1S/C27H36F2N6O6/c1-25(2,3)41-24(36)35-11-15(12-35)16-7-8-21(34-33-16)38-14-18-23-22(39-26(4,5)40-23)17(13-37-18)31-20-10-30-9-19(32-20)27(6,28)29/h7-10,15,17-18,22-23H,11-14H2,1-6H3,(H,31,32)/t17-,18+,22+,23-/m0/s1
InChIKeyNUNOOSLIPJIHTM-RBHHUKDOSA-N
MW578.62 g/mol
LogP3.49
Rot. Bonds7

About tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate (PubChem CID 171557344) has the molecular formula C27H36F2N6O6 and a molecular weight of 578.62 g/mol. Its IUPAC name is tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
PubChem CID171557344
Molecular FormulaC27H36F2N6O6
Molecular Weight578.62 g/mol
Exact Mass578.27
IUPAC Nametert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(C)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)nn2)C1
InChIInChI=1S/C27H36F2N6O6/c1-25(2,3)41-24(36)35-11-15(12-35)16-7-8-21(34-33-16)38-14-18-23-22(39-26(4,5)40-23)17(13-37-18)31-20-10-30-9-19(32-20)27(6,28)29/h7-10,15,17-18,22-23H,11-14H2,1-6H3,(H,31,32)/t17-,18+,22+,23-/m0/s1
InChIKeyNUNOOSLIPJIHTM-RBHHUKDOSA-N
XLogP3.49
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-[[6-(azetidin-3-yl)pyridazin-3-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556725
benzyl 3-[6-[[(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]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171556735
tert-butyl N-[6-[[(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]methoxy]pyridazin-3-yl]carbamate
CID 171556743
tert-butyl 3-[6-[[(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]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171556992
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557009
benzyl 3-[6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate
CID 171557034
benzyl 4-[6-[[(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]methoxy]pyridazin-3-yl]piperazine-1-carboxylate
CID 171557561
(2R,3R,4R,5S)-2-[(6-piperidin-4-ylpyridazin-3-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558366
6-[[(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]methoxy]pyridazine-3-carbonitrile
CID 171558399
benzyl 4-[6-[[(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]methoxy]pyridazin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171558905
(1S,2R,3R,4R,5S)-1-[[6-(1-hydroxyethenyl)pyridazin-3-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 177015747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate (CID 171557344) is tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(OC[C@H]3OC[C@H](Nc4cncc(C(C)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)nn2)C1.
What is the InChIKey of tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate?
The InChIKey is NUNOOSLIPJIHTM-RBHHUKDOSA-N. The full InChI is InChI=1S/C27H36F2N6O6/c1-25(2,3)41-24(36)35-11-15(12-35)16-7-8-21(34-33-16)38-14-18-23-22(39-26(4,5)40-23)17(13-37-18)31-20-10-30-9-19(32-20)27(6,28)29/h7-10,15,17-18,22-23H,11-14H2,1-6H3,(H,31,32)/t17-,18+,22+,23-/m0/s1.
What are the key properties of tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate has a molecular weight of 578.62 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[(3aR,4R,7S,7aR)-7-[[6-(1,1-difluoroethyl)pyrazin-2-yl]amino]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]pyridazin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171557344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).