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

C29H31F3N6O6 — CID 171556735

IUPACbenzyl 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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(C2CN(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C29H31F3N6O6/c1-28(2)43-25-20(34-23-11-33-10-22(35-23)29(30,31)32)15-40-21(26(25)44-28)16-41-24-9-8-19(36-37-24)18-12-38(13-18)27(39)42-14-17-6-4-3-5-7-17/h3-11,18,20-21,25-26H,12-16H2,1-2H3,(H,34,35)/t20-,21+,25+,26-/m0/s1
InChIKeyYLZBEIALVKFMRS-MZFMZNHHSA-N
MW616.60 g/mol
LogP3.80
Rot. Bonds8

About 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

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 (PubChem CID 171556735) has the molecular formula C29H31F3N6O6 and a molecular weight of 616.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID171556735
Molecular FormulaC29H31F3N6O6
Molecular Weight616.60 g/mol
Exact Mass616.23
IUPAC Namebenzyl 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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(C2CN(C(=O)OCc3ccccc3)C2)nn1
InChIInChI=1S/C29H31F3N6O6/c1-28(2)43-25-20(34-23-11-33-10-22(35-23)29(30,31)32)15-40-21(26(25)44-28)16-41-24-9-8-19(36-37-24)18-12-38(13-18)27(39)42-14-17-6-4-3-5-7-17/h3-11,18,20-21,25-26H,12-16H2,1-2H3,(H,34,35)/t20-,21+,25+,26-/m0/s1
InChIKeyYLZBEIALVKFMRS-MZFMZNHHSA-N
XLogP3.80
TPSA130.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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]-3-[3-[3-[[(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]-3-oxopropoxy]-2-aminopropoxy]propanamide
CID 171556693
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
benzyl (3aS,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 171557863
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]quinazoline-6-carboxamide
CID 171557729
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
benzyl 5-[2-[3-[6-[[(2R,3R,4R,5S)-3,4-diacetyloxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]hexylamino]-3-oxopropoxy]ethylamino]-5-oxopentanoate
CID 176953494
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
benzyl N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-4,4-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]carbamate
CID 170982679
benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
N,N'-bis[2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-amino-4,6-dihydroxynonanediamide
CID 174220174
N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
CID 171558178
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(C2CN(C(=O)OCc3ccccc3)C2)nn1.
What is the InChIKey of 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?
The InChIKey is YLZBEIALVKFMRS-MZFMZNHHSA-N. The full InChI is InChI=1S/C29H31F3N6O6/c1-28(2)43-25-20(34-23-11-33-10-22(35-23)29(30,31)32)15-40-21(26(25)44-28)16-41-24-9-8-19(36-37-24)18-12-38(13-18)27(39)42-14-17-6-4-3-5-7-17/h3-11,18,20-21,25-26H,12-16H2,1-2H3,(H,34,35)/t20-,21+,25+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 616.60 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171556735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).