(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid

C14H16F3N3O5 — CID 167491689

IUPAC(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cnc(C(F)(F)F)cn1)CO[C@@H]2C(=O)O
InChIInChI=1S/C14H16F3N3O5/c1-13(2)24-9-6(5-23-11(12(21)22)10(9)25-13)20-8-4-18-7(3-19-8)14(15,16)17/h3-4,6,9-11H,5H2,1-2H3,(H,19,20)(H,21,22)/t6-,9+,10+,11-/m0/s1
InChIKeyBMUBVXVYGUITCA-HCPDIIQCSA-N
MW363.29 g/mol
LogP1.28
Rot. Bonds3

About (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid

(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid (PubChem CID 167491689) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
PubChem CID167491689
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Name(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cnc(C(F)(F)F)cn1)CO[C@@H]2C(=O)O
InChIInChI=1S/C14H16F3N3O5/c1-13(2)24-9-6(5-23-11(12(21)22)10(9)25-13)20-8-4-18-7(3-19-8)14(15,16)17/h3-4,6,9-11H,5H2,1-2H3,(H,19,20)(H,21,22)/t6-,9+,10+,11-/m0/s1
InChIKeyBMUBVXVYGUITCA-HCPDIIQCSA-N
XLogP1.28
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The IUPAC name of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid (CID 167491689) is (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid.
What is the SMILES notation for (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The canonical SMILES for (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cnc(C(F)(F)F)cn1)CO[C@@H]2C(=O)O.
What is the InChIKey of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
The InChIKey is BMUBVXVYGUITCA-HCPDIIQCSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-13(2)24-9-6(5-23-11(12(21)22)10(9)25-13)20-8-4-18-7(3-19-8)14(15,16)17/h3-4,6,9-11H,5H2,1-2H3,(H,19,20)(H,21,22)/t6-,9+,10+,11-/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid?
(3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid has a molecular weight of 363.29 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-2,2-dimethyl-7-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-carboxylic acid is sourced from PubChem (CID 167491689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).