tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate

C24H35F3N6O6 — CID 170982735

IUPACtert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=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/C24H35F3N6O6/c1-22(2,3)39-21(35)33-8-6-32(7-9-33)20(34)29-10-15-19-18(37-23(4,5)38-19)14(13-36-15)30-17-12-28-11-16(31-17)24(25,26)27/h11-12,14-15,18-19H,6-10,13H2,1-5H3,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyOVFVJEYYOMEROT-SFUIVIKGSA-N
MW560.57 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate

tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 170982735) has the molecular formula C24H35F3N6O6 and a molecular weight of 560.57 g/mol. Its IUPAC name is tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID170982735
Molecular FormulaC24H35F3N6O6
Molecular Weight560.57 g/mol
Exact Mass560.26
IUPAC Nametert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=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/C24H35F3N6O6/c1-22(2,3)39-21(35)33-8-6-32(7-9-33)20(34)29-10-15-19-18(37-23(4,5)38-19)14(13-36-15)30-17-12-28-11-16(31-17)24(25,26)27/h11-12,14-15,18-19H,6-10,13H2,1-5H3,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1
InChIKeyOVFVJEYYOMEROT-SFUIVIKGSA-N
XLogP2.46
TPSA127.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 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]acetate
CID 171557354
N-[[(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]-4-chloro-1,3,5-triazin-2-amine
CID 171556952
ethyl 2-[[(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]pyrimidine-5-carboxylate
CID 171558154
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 170982671
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 171558442
6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[[(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]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
CID 170982681
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221952
(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556914
(2R,3R,4R,5S)-2-(azepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556588
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate (CID 170982735) is tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=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 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]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is OVFVJEYYOMEROT-SFUIVIKGSA-N. The full InChI is InChI=1S/C24H35F3N6O6/c1-22(2,3)39-21(35)33-8-6-32(7-9-33)20(34)29-10-15-19-18(37-23(4,5)38-19)14(13-36-15)30-17-12-28-11-16(31-17)24(25,26)27/h11-12,14-15,18-19H,6-10,13H2,1-5H3,(H,29,34)(H,30,31)/t14-,15+,18+,19-/m0/s1.
What are the key properties of tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 560.57 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 170982735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).