(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

C26H27F5N4O2 — CID 171556576

IUPAC(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
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3=CCN=C(Cc4ccccc4)C3(F)F)C[C@@H]2O1
InChIInChI=1S/C26H27F5N4O2/c1-24(2)36-18-15-35(21-11-12-32-20(25(21,27)28)13-16-7-4-3-5-8-16)14-17(23(18)37-24)33-22-10-6-9-19(34-22)26(29,30)31/h3-11,17-18,23H,12-15H2,1-2H3,(H,33,34)/t17-,18-,23+/m0/s1
InChIKeyUQJGHIHVVYZJLV-IUKKYPGJSA-N
MW522.52 g/mol
LogP4.93
Rot. Bonds5

About (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

(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 (PubChem CID 171556576) has the molecular formula C26H27F5N4O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171556576
Molecular FormulaC26H27F5N4O2
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Name(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
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3=CCN=C(Cc4ccccc4)C3(F)F)C[C@@H]2O1
InChIInChI=1S/C26H27F5N4O2/c1-24(2)36-18-15-35(21-11-12-32-20(25(21,27)28)13-16-7-4-3-5-8-16)14-17(23(18)37-24)33-22-10-6-9-19(34-22)26(29,30)31/h3-11,17-18,23H,12-15H2,1-2H3,(H,33,34)/t17-,18-,23+/m0/s1
InChIKeyUQJGHIHVVYZJLV-IUKKYPGJSA-N
XLogP4.93
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(4aS,7aR)-4-(6-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 155521856
US11084821, Example 6
CID 142314568
N-[[4-(4-benzylpiperazin-1-yl)-2,2-dimethyloxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539732
N-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539749
N-[(2,2-difluorocyclopropyl)methyl]-N-[4-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-5-methyl-2-pyridinyl]-2-(methylamino)phenyl]thiohydroxylamine
CID 144245235
(Z)-3-[4-[6-[4-(2,2-dimethoxyethyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydro-1H-imidazol-2-yl]-1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]prop-2-en-1-imine
CID 146411066
N-benzyl-N,N'-dimethyl-N'-[4-[[[6-(trifluoromethyl)pyridin-2-yl]amino]methyl]oxan-4-yl]ethane-1,2-diamine
CID 147044424
6-(4-fluorophenyl)-2-N-(3-methyloxolan-3-yl)-3-N-(oxan-4-yl)pyridine-2,3-diamine
CID 162371744
2-[2-[2-[4-[6-[2-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]-3-iminoprop-1-enyl]-1H-imidazol-1-ium-5-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethanamine
CID 163525846
5-propan-2-yl-N-[2-[4-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]morpholin-2-yl]ethyl]-6-(trifluoromethyl)pyridin-2-amine
CID 166688571
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(pyrrolidin-1-ylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyridin-2-amine
CID 171556707
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-3-fluoro-6-(trifluoromethyl)pyridin-2-amine
CID 171556817

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2[C@@H](Nc3cccc(C(F)(F)F)n3)CN(C3=CCN=C(Cc4ccccc4)C3(F)F)C[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is UQJGHIHVVYZJLV-IUKKYPGJSA-N. The full InChI is InChI=1S/C26H27F5N4O2/c1-24(2)36-18-15-35(21-11-12-32-20(25(21,27)28)13-16-7-4-3-5-8-16)14-17(23(18)37-24)33-22-10-6-9-19(34-22)26(29,30)31/h3-11,17-18,23H,12-15H2,1-2H3,(H,33,34)/t17-,18-,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171556576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).