(3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine

C17H18ClF3N6O2 — CID 171558412

IUPAC(3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(Cl)nn3)C[C@@H]2O1
InChIInChI=1S/C17H18ClF3N6O2/c1-16(2)28-10-8-27(14-4-3-12(18)25-26-14)7-9(15(10)29-16)23-13-6-22-5-11(24-13)17(19,20)21/h3-6,9-10,15H,7-8H2,1-2H3,(H,23,24)/t9-,10-,15+/m0/s1
InChIKeyDJOFUELFARTVDE-AMJWSMQMSA-N
MW430.82 g/mol
LogP2.76
Rot. Bonds3

About (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine

(3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine (PubChem CID 171558412) has the molecular formula C17H18ClF3N6O2 and a molecular weight of 430.82 g/mol. Its IUPAC name is (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine.

Molecular Properties

Compound Name(3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
PubChem CID171558412
Molecular FormulaC17H18ClF3N6O2
Molecular Weight430.82 g/mol
Exact Mass430.11
IUPAC Name(3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(Cl)nn3)C[C@@H]2O1
InChIInChI=1S/C17H18ClF3N6O2/c1-16(2)28-10-8-27(14-4-3-12(18)25-26-14)7-9(15(10)29-16)23-13-6-22-5-11(24-13)17(19,20)21/h3-6,9-10,15H,7-8H2,1-2H3,(H,23,24)/t9-,10-,15+/m0/s1
InChIKeyDJOFUELFARTVDE-AMJWSMQMSA-N
XLogP2.76
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.82
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine with MolForge

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Related Compounds

(3aS,7S,7aR)-2,2-dimethyl-5-pyridazin-3-yl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556810
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridazin-4-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557485
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridazin-3-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171557736
[1-[6-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]pyridazin-3-yl]piperidin-4-yl]methanol
CID 171557737

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The IUPAC name of (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine (CID 171558412) is (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine.
What is the SMILES notation for (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The canonical SMILES for (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(c3ccc(Cl)nn3)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The InChIKey is DJOFUELFARTVDE-AMJWSMQMSA-N. The full InChI is InChI=1S/C17H18ClF3N6O2/c1-16(2)28-10-8-27(14-4-3-12(18)25-26-14)7-9(15(10)29-16)23-13-6-22-5-11(24-13)17(19,20)21/h3-6,9-10,15H,7-8H2,1-2H3,(H,23,24)/t9-,10-,15+/m0/s1.
What are the key properties of (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
(3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine has a molecular weight of 430.82 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-5-(6-chloropyridazin-3-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine is sourced from PubChem (CID 171558412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).