2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid

C27H34F3N5O6 — CID 170982750

IUPAC2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCN(Cc2ccc(OCC(=O)O)cc2)CC1
InChIInChI=1S/C27H34F3N5O6/c1-26(2)40-24-19(32-22-12-31-11-21(33-22)27(28,29)30)15-39-20(25(24)41-26)14-35-9-7-34(8-10-35)13-17-3-5-18(6-4-17)38-16-23(36)37/h3-6,11-12,19-20,24-25H,7-10,13-16H2,1-2H3,(H,32,33)(H,36,37)/t19-,20+,24+,25-/m0/s1
InChIKeyIAJHDZAHPMCBGU-QDPPLXMDSA-N
MW581.59 g/mol
LogP2.48
Rot. Bonds9

About 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 170982750) has the molecular formula C27H34F3N5O6 and a molecular weight of 581.59 g/mol. Its IUPAC name is 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID170982750
Molecular FormulaC27H34F3N5O6
Molecular Weight581.59 g/mol
Exact Mass581.25
IUPAC Name2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCN(Cc2ccc(OCC(=O)O)cc2)CC1
InChIInChI=1S/C27H34F3N5O6/c1-26(2)40-24-19(32-22-12-31-11-21(33-22)27(28,29)30)15-39-20(25(24)41-26)14-35-9-7-34(8-10-35)13-17-3-5-18(6-4-17)38-16-23(36)37/h3-6,11-12,19-20,24-25H,7-10,13-16H2,1-2H3,(H,32,33)(H,36,37)/t19-,20+,24+,25-/m0/s1
InChIKeyIAJHDZAHPMCBGU-QDPPLXMDSA-N
XLogP2.48
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid (CID 170982750) is 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCN(Cc2ccc(OCC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is IAJHDZAHPMCBGU-QDPPLXMDSA-N. The full InChI is InChI=1S/C27H34F3N5O6/c1-26(2)40-24-19(32-22-12-31-11-21(33-22)27(28,29)30)15-39-20(25(24)41-26)14-35-9-7-34(8-10-35)13-17-3-5-18(6-4-17)38-16-23(36)37/h3-6,11-12,19-20,24-25H,7-10,13-16H2,1-2H3,(H,32,33)(H,36,37)/t19-,20+,24+,25-/m0/s1.
What are the key properties of 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 581.59 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[[(3aS,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]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 170982750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).