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]pyridine-5-carbonyl]pyridine-3-carboxylic acid

C20H20F3N5O5 — CID 171558652

IUPAC6-[(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]pyridine-5-carbonyl]pyridine-3-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)c3ccc(C(=O)O)cn3)C[C@@H]2O1
InChIInChI=1S/C20H20F3N5O5/c1-19(2)32-13-9-28(17(29)11-4-3-10(5-25-11)18(30)31)8-12(16(13)33-19)26-15-7-24-6-14(27-15)20(21,22)23/h3-7,12-13,16H,8-9H2,1-2H3,(H,26,27)(H,30,31)/t12-,13-,16+/m0/s1
InChIKeyVDAFHFGBHRKEKQ-HEHGZKQESA-N
MW467.40 g/mol
LogP2.05
Rot. Bonds4

About 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid

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]pyridine-5-carbonyl]pyridine-3-carboxylic acid (PubChem CID 171558652) has the molecular formula C20H20F3N5O5 and a molecular weight of 467.40 g/mol. Its IUPAC name is 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(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]pyridine-5-carbonyl]pyridine-3-carboxylic acid
PubChem CID171558652
Molecular FormulaC20H20F3N5O5
Molecular Weight467.40 g/mol
Exact Mass467.14
IUPAC Name6-[(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]pyridine-5-carbonyl]pyridine-3-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)c3ccc(C(=O)O)cn3)C[C@@H]2O1
InChIInChI=1S/C20H20F3N5O5/c1-19(2)32-13-9-28(17(29)11-4-3-10(5-25-11)18(30)31)8-12(16(13)33-19)26-15-7-24-6-14(27-15)20(21,22)23/h3-7,12-13,16H,8-9H2,1-2H3,(H,26,27)(H,30,31)/t12-,13-,16+/m0/s1
InChIKeyVDAFHFGBHRKEKQ-HEHGZKQESA-N
XLogP2.05
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[1-[4-(Cyclohexylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523058
6-[[1-[4-(Hexylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523067
6-[[1-[4-(Heptylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523069
6-[[1-[4-(3-Methoxypropylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523059
6-[[1-[4-(3-Ethoxypropylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523068
6-[[1-[4-(Pentylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylic acid
CID 141523085
US11377438, Example 3
CID 146526003
6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid
CID 46864734
6-[[3-(Oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid
CID 67143711
6-[[1-[3,3-Difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid
CID 123391597
6-[[3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-6-yl]carbamoyl]pyridine-3-carboxylic acid
CID 123663482
6-[[(9S)-5-(2,2,2-trifluoroethylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carbonyl]amino]pyridine-3-carboxylic acid
CID 132231022

Frequently Asked Questions

What is the IUPAC name of 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid?
The IUPAC name of 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid (CID 171558652) is 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid?
The canonical SMILES for 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid is CC1(C)O[C@@H]2[C@@H](Nc3cncc(C(F)(F)F)n3)CN(C(=O)c3ccc(C(=O)O)cn3)C[C@@H]2O1.
What is the InChIKey of 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid?
The InChIKey is VDAFHFGBHRKEKQ-HEHGZKQESA-N. The full InChI is InChI=1S/C20H20F3N5O5/c1-19(2)32-13-9-28(17(29)11-4-3-10(5-25-11)18(30)31)8-12(16(13)33-19)26-15-7-24-6-14(27-15)20(21,22)23/h3-7,12-13,16H,8-9H2,1-2H3,(H,26,27)(H,30,31)/t12-,13-,16+/m0/s1.
What are the key properties of 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid?
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]pyridine-5-carbonyl]pyridine-3-carboxylic acid has a molecular weight of 467.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]pyridine-5-carbonyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 171558652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).