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

C20H23F3N4O2 — CID 171557869

IUPAC(3aS,7S,7aR)-5-benzyl-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(Cc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C20H23F3N4O2/c1-19(2)28-15-12-27(10-13-6-4-3-5-7-13)11-14(18(15)29-19)25-17-9-24-8-16(26-17)20(21,22)23/h3-9,14-15,18H,10-12H2,1-2H3,(H,25,26)/t14-,15-,18+/m0/s1
InChIKeyAPSOAHIZTVJDNZ-RLFYNMQTSA-N
MW408.42 g/mol
LogP3.31
Rot. Bonds4

About (3aS,7S,7aR)-5-benzyl-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-benzyl-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 171557869) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is (3aS,7S,7aR)-5-benzyl-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-benzyl-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 CID171557869
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name(3aS,7S,7aR)-5-benzyl-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(Cc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C20H23F3N4O2/c1-19(2)28-15-12-27(10-13-6-4-3-5-7-13)11-14(18(15)29-19)25-17-9-24-8-16(26-17)20(21,22)23/h3-9,14-15,18H,10-12H2,1-2H3,(H,25,26)/t14-,15-,18+/m0/s1
InChIKeyAPSOAHIZTVJDNZ-RLFYNMQTSA-N
XLogP3.31
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7S,7aR)-5-benzyl-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

1-Benzyl-5-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]pyrrolidin-3-ol
CID 91648261
(S)-4-(2,2-Dimethyl-1,3-dioxa-8-azaspiro[4.5]decan-8-yl)-N2-[1-(4-fluorophenyl)ethyl]-N6-(pyrazin-2-yl)pyridine-2,6-diamine
CID 67007952
6-(6-methoxy-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 118094632
6-(1,4-Dioxa-8-azaspiro[4.5]decan-8-yl)-4-[2-(trifluoromethyl)-4-pyridinyl]pyridin-3-amine
CID 118873432
4-[5-Amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-pyridinyl]-2-(trifluoromethyl)pyridin-3-amine
CID 118873433
4-[[2-Fluoro-4-[1-(3-methoxypropyl)-2,3-dihydroimidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholine
CID 141173677
6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[(4-fluorophenyl)methyl]pyridin-3-amine
CID 155021544
(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221832
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(N-methylanilino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222149
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428570
2-[4-Benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428575
(3aS,7S,7aR)-5-(6-benzyl-5,5-difluoro-2H-pyridin-4-yl)-2,2-dimethyl-N-[6-(trifluoromethyl)-2-pyridinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171556576

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-5-benzyl-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-benzyl-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 171557869) is (3aS,7S,7aR)-5-benzyl-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-benzyl-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-benzyl-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(Cc3ccccc3)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-5-benzyl-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 APSOAHIZTVJDNZ-RLFYNMQTSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-19(2)28-15-12-27(10-13-6-4-3-5-7-13)11-14(18(15)29-19)25-17-9-24-8-16(26-17)20(21,22)23/h3-9,14-15,18H,10-12H2,1-2H3,(H,25,26)/t14-,15-,18+/m0/s1.
What are the key properties of (3aS,7S,7aR)-5-benzyl-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-benzyl-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 408.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-5-benzyl-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 171557869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).