2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid

C23H26F3N3O7 — CID 170982739

IUPAC2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C23H26F3N3O7/c1-22(2)35-20-15(28-18-8-27-7-17(29-18)23(24,25)26)10-34-16(21(20)36-22)11-32-9-13-3-5-14(6-4-13)33-12-19(30)31/h3-8,15-16,20-21H,9-12H2,1-2H3,(H,28,29)(H,30,31)/t15-,16+,20+,21-/m0/s1
InChIKeyHUVWZFIEHZNJET-HDIOYNLWSA-N
MW513.47 g/mol
LogP2.88
Rot. Bonds9

About 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid

2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid (PubChem CID 170982739) has the molecular formula C23H26F3N3O7 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid
PubChem CID170982739
Molecular FormulaC23H26F3N3O7
Molecular Weight513.47 g/mol
Exact Mass513.17
IUPAC Name2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C23H26F3N3O7/c1-22(2)35-20-15(28-18-8-27-7-17(29-18)23(24,25)26)10-34-16(21(20)36-22)11-32-9-13-3-5-14(6-4-13)33-12-19(30)31/h3-8,15-16,20-21H,9-12H2,1-2H3,(H,28,29)(H,30,31)/t15-,16+,20+,21-/m0/s1
InChIKeyHUVWZFIEHZNJET-HDIOYNLWSA-N
XLogP2.88
TPSA121.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid (CID 170982739) is 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2COCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid?
The InChIKey is HUVWZFIEHZNJET-HDIOYNLWSA-N. The full InChI is InChI=1S/C23H26F3N3O7/c1-22(2)35-20-15(28-18-8-27-7-17(29-18)23(24,25)26)10-34-16(21(20)36-22)11-32-9-13-3-5-14(6-4-13)33-12-19(30)31/h3-8,15-16,20-21H,9-12H2,1-2H3,(H,28,29)(H,30,31)/t15-,16+,20+,21-/m0/s1.
What are the key properties of 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid?
2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid has a molecular weight of 513.47 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aR,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]methoxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 170982739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).