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

C18H21F3N6O3 — CID 171557736

IUPACN-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNc1cccnn1
InChIInChI=1S/C18H21F3N6O3/c1-17(2)29-15-10(25-14-8-22-7-12(26-14)18(19,20)21)9-28-11(16(15)30-17)6-23-13-4-3-5-24-27-13/h3-5,7-8,10-11,15-16H,6,9H2,1-2H3,(H,23,27)(H,25,26)/t10-,11+,15+,16-/m0/s1
InChIKeyAEKJVMGKHUWUKL-TZCMFKBTSA-N
MW426.40 g/mol
LogP2.10
Rot. Bonds5

About 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

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 (PubChem CID 171557736) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID171557736
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC NameN-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNc1cccnn1
InChIInChI=1S/C18H21F3N6O3/c1-17(2)29-15-10(25-14-8-22-7-12(26-14)18(19,20)21)9-28-11(16(15)30-17)6-23-13-4-3-5-24-27-13/h3-5,7-8,10-11,15-16H,6,9H2,1-2H3,(H,23,27)(H,25,26)/t10-,11+,15+,16-/m0/s1
InChIKeyAEKJVMGKHUWUKL-TZCMFKBTSA-N
XLogP2.10
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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
(2R,3R,4R,5S)-2-[(pyridazin-4-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556945
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(pyridin-3-ylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556989
(2R,3R,4R,5S)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557216
N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]pyridazin-4-amine;6-(trifluoromethyl)pyrazin-2-amine
CID 171557286
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]pyridazine-4-carboxamide
CID 171557351
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
(2R,3R,4R)-2-[(pyridazin-3-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 171557497
[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
2-[(Pyridazin-4-ylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558364
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNc1cccnn1.
What is the InChIKey of 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?
The InChIKey is AEKJVMGKHUWUKL-TZCMFKBTSA-N. The full InChI is InChI=1S/C18H21F3N6O3/c1-17(2)29-15-10(25-14-8-22-7-12(26-14)18(19,20)21)9-28-11(16(15)30-17)6-23-13-4-3-5-24-27-13/h3-5,7-8,10-11,15-16H,6,9H2,1-2H3,(H,23,27)(H,25,26)/t10-,11+,15+,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 426.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171557736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).