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

C19H21F3N4O2 — CID 171557657

IUPAC(3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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(c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C19H21F3N4O2/c1-18(2)27-14-11-26(12-6-4-3-5-7-12)10-13(17(14)28-18)24-16-9-23-8-15(25-16)19(20,21)22/h3-9,13-14,17H,10-11H2,1-2H3,(H,24,25)/t13-,14-,17+/m0/s1
InChIKeyZUWBKZZEAFMPQI-GRDNDAEWSA-N
MW394.40 g/mol
LogP3.32
Rot. Bonds3

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

(3aS,7S,7aR)-2,2-dimethyl-5-phenyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine (PubChem CID 171557657) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is (3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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)-2,2-dimethyl-5-phenyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
PubChem CID171557657
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC Name(3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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(c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C19H21F3N4O2/c1-18(2)27-14-11-26(12-6-4-3-5-7-12)10-13(17(14)28-18)24-16-9-23-8-15(25-16)19(20,21)22/h3-9,13-14,17H,10-11H2,1-2H3,(H,24,25)/t13-,14-,17+/m0/s1
InChIKeyZUWBKZZEAFMPQI-GRDNDAEWSA-N
XLogP3.32
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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

2-[4-[[5-Methyl-6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 58118030
N-(4-morpholin-4-ylphenyl)-5-(trifluoromethyl)pyrazin-2-amine
CID 68327730
2-[4-[[5-Amino-6-(trifluoromethyl)pyrazin-2-yl]amino]cyclohexyl]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 143820600
(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-phenylurea
CID 167221960
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
(2R,3R,4R,5S)-2-[(N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222151
(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
(3S,4R,5S)-1-phenyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171556659
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]-3-pyridinyl]piperidine-4-carboxylic acid
CID 171556712
1-[[(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-phenylurea
CID 171556773
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

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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)-2,2-dimethyl-5-phenyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine (CID 171557657) is (3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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)-2,2-dimethyl-5-phenyl-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)-2,2-dimethyl-5-phenyl-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(c3ccccc3)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-2,2-dimethyl-5-phenyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
The InChIKey is ZUWBKZZEAFMPQI-GRDNDAEWSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-18(2)27-14-11-26(12-6-4-3-5-7-12)10-13(17(14)28-18)24-16-9-23-8-15(25-16)19(20,21)22/h3-9,13-14,17H,10-11H2,1-2H3,(H,24,25)/t13-,14-,17+/m0/s1.
What are the key properties of (3aS,7S,7aR)-2,2-dimethyl-5-phenyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine?
(3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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 394.40 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-2,2-dimethyl-5-phenyl-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 171557657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).