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

C30H34F3N7O6 — CID 171557561

IUPACbenzyl 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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)nn1
InChIInChI=1S/C30H34F3N7O6/c1-29(2)45-26-20(35-23-15-34-14-22(36-23)30(31,32)33)17-42-21(27(26)46-29)18-43-25-9-8-24(37-38-25)39-10-12-40(13-11-39)28(41)44-16-19-6-4-3-5-7-19/h3-9,14-15,20-21,26-27H,10-13,16-18H2,1-2H3,(H,35,36)/t20-,21+,26+,27-/m0/s1
InChIKeyQGDKPIAPJSNTCR-BEYVDOMISA-N
MW645.64 g/mol
LogP3.52
Rot. Bonds8

About 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

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 (PubChem CID 171557561) has the molecular formula C30H34F3N7O6 and a molecular weight of 645.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID171557561
Molecular FormulaC30H34F3N7O6
Molecular Weight645.64 g/mol
Exact Mass645.25
IUPAC Namebenzyl 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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)nn1
InChIInChI=1S/C30H34F3N7O6/c1-29(2)45-26-20(35-23-15-34-14-22(36-23)30(31,32)33)17-42-21(27(26)46-29)18-43-25-9-8-24(37-38-25)39-10-12-40(13-11-39)28(41)44-16-19-6-4-3-5-7-19/h3-9,14-15,20-21,26-27H,10-13,16-18H2,1-2H3,(H,35,36)/t20-,21+,26+,27-/m0/s1
InChIKeyQGDKPIAPJSNTCR-BEYVDOMISA-N
XLogP3.52
TPSA133.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[2-[4-[3-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethyl]carbamate
CID 25122993
9-[2-(4-Fluorophenyl)-3-(2-methoxy-4-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
CID 25144807
3-(3-Fluorophenyl)-4-[3-(6-piperidin-4-yloxy-2-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 58335720
tert-butyl N-[(2S)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]oxybutan-2-yl]carbamate
CID 59380262
Tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate
CID 59613232
tert-butyl N-[3-[5-[3-[6-amino-5-(trifluoromethyl)pyridin-3-yl]imidazo[1,2-b]pyridazin-6-yl]pyridin-2-yl]oxypropyl]carbamate
CID 59613272
N-[6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyrazin-2-yl]-6-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
CID 67172634
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 90252419
Tert-butyl 4-[4-[3-[6-amino-5-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]piperidine-1-carboxylate
CID 90935422
methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 123838828
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 159275175
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]methyl]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 159588737

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COc1ccc(N2CCN(C(=O)OCc3ccccc3)CC2)nn1.
What is the InChIKey of 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?
The InChIKey is QGDKPIAPJSNTCR-BEYVDOMISA-N. The full InChI is InChI=1S/C30H34F3N7O6/c1-29(2)45-26-20(35-23-15-34-14-22(36-23)30(31,32)33)17-42-21(27(26)46-29)18-43-25-9-8-24(37-38-25)39-10-12-40(13-11-39)28(41)44-16-19-6-4-3-5-7-19/h3-9,14-15,20-21,26-27H,10-13,16-18H2,1-2H3,(H,35,36)/t20-,21+,26+,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 645.64 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171557561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).