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

C18H19BrF3N5O2 — CID 171557032

IUPAC(3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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(Br)cn3)C[C@@H]2O1
InChIInChI=1S/C18H19BrF3N5O2/c1-17(2)28-12-9-27(15-4-3-10(19)5-24-15)8-11(16(12)29-17)25-14-7-23-6-13(26-14)18(20,21)22/h3-7,11-12,16H,8-9H2,1-2H3,(H,25,26)/t11-,12-,16+/m0/s1
InChIKeyBSWNKZJFOBXXKN-MQIPJXDCSA-N
MW474.28 g/mol
LogP3.47
Rot. Bonds3

About (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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-(5-bromo-2-pyridinyl)-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 171557032) has the molecular formula C18H19BrF3N5O2 and a molecular weight of 474.28 g/mol. Its IUPAC name is (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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-(5-bromo-2-pyridinyl)-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 CID171557032
Molecular FormulaC18H19BrF3N5O2
Molecular Weight474.28 g/mol
Exact Mass473.07
IUPAC Name(3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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(Br)cn3)C[C@@H]2O1
InChIInChI=1S/C18H19BrF3N5O2/c1-17(2)28-12-9-27(15-4-3-10(19)5-24-15)8-11(16(12)29-17)25-14-7-23-6-13(26-14)18(20,21)22/h3-7,11-12,16H,8-9H2,1-2H3,(H,25,26)/t11-,12-,16+/m0/s1
InChIKeyBSWNKZJFOBXXKN-MQIPJXDCSA-N
XLogP3.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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

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
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
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
methyl 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-carboxylate
CID 171557260
(3aS,7S,7aR)-2,2-dimethyl-N-[6-(trifluoromethyl)pyrazin-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171557541
(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
(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
(3aS,7S,7aR)-2,2,5-trimethyl-N-[5-(trifluoromethyl)-2-pyridinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-amine
CID 171558184
N-[(5-bromo-2-pyridinyl)methyl]-6-morpholin-4-ylpyridin-3-amine
CID 64125638
5-Bromo-2-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)pyridin-3-amine
CID 81712196
5-Bromo-6-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)pyridin-3-amine
CID 81712278
1-[(6-Bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-[2-(2-butoxyethoxy)ethyl]-2-methylguanidine
CID 111693780

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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-(5-bromo-2-pyridinyl)-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 171557032) is (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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-(5-bromo-2-pyridinyl)-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-(5-bromo-2-pyridinyl)-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(Br)cn3)C[C@@H]2O1.
What is the InChIKey of (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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 BSWNKZJFOBXXKN-MQIPJXDCSA-N. The full InChI is InChI=1S/C18H19BrF3N5O2/c1-17(2)28-12-9-27(15-4-3-10(19)5-24-15)8-11(16(12)29-17)25-14-7-23-6-13(26-14)18(20,21)22/h3-7,11-12,16H,8-9H2,1-2H3,(H,25,26)/t11-,12-,16+/m0/s1.
What are the key properties of (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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-(5-bromo-2-pyridinyl)-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 474.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-5-(5-bromo-2-pyridinyl)-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 171557032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).