3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid

C23H33F3N6O6 — CID 171557297

IUPAC3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C23H33F3N6O6/c1-22(2)37-20-14(29-17-11-27-10-16(30-17)23(24,25)26)13-36-15(21(20)38-22)9-28-18(33)12-32-7-5-31(6-8-32)4-3-19(34)35/h10-11,14-15,20-21H,3-9,12-13H2,1-2H3,(H,28,33)(H,29,30)(H,34,35)/t14-,15+,20+,21-/m0/s1
InChIKeyXWHXCECZHBXJJU-RSMHBEIYSA-N
MW546.55 g/mol
LogP0.40
Rot. Bonds9

About 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid

3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid (PubChem CID 171557297) has the molecular formula C23H33F3N6O6 and a molecular weight of 546.55 g/mol. Its IUPAC name is 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid
PubChem CID171557297
Molecular FormulaC23H33F3N6O6
Molecular Weight546.55 g/mol
Exact Mass546.24
IUPAC Name3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C23H33F3N6O6/c1-22(2)37-20-14(29-17-11-27-10-16(30-17)23(24,25)26)13-36-15(21(20)38-22)9-28-18(33)12-32-7-5-31(6-8-32)4-3-19(34)35/h10-11,14-15,20-21H,3-9,12-13H2,1-2H3,(H,28,33)(H,29,30)(H,34,35)/t14-,15+,20+,21-/m0/s1
InChIKeyXWHXCECZHBXJJU-RSMHBEIYSA-N
XLogP0.40
TPSA138.38 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 167221571
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]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221591
cis-(1S,2S)-N-[[(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]-2-fluorocyclopropane-1-carboxamide
CID 167221592
N-[2-[2-[2-[2-[[(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]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[3-[3-[2-[2-[2-[2-[[(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]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-aminopropoxy]propanamide
CID 167221639
3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid
CID 167221728
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221833
2-[[1-[3-[2-[2-[2-[2-[[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]amino]acetic acid
CID 167221875
3-[1,3-bis[3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropoxy]propan-2-ylamino]-3-oxopropanoic acid
CID 167221885
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-3-piperidin-4-ylurea
CID 167221959
2-[2-[2-[2-[1,3-bis[3-[2-[2-[2-[2-[[(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]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-ylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
CID 167221969
tert-butyl 4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]piperidine-1-carboxylate
CID 167222028
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-(methylaminomethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167222143

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid (CID 171557297) is 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
The InChIKey is XWHXCECZHBXJJU-RSMHBEIYSA-N. The full InChI is InChI=1S/C23H33F3N6O6/c1-22(2)37-20-14(29-17-11-27-10-16(30-17)23(24,25)26)13-36-15(21(20)38-22)9-28-18(33)12-32-7-5-31(6-8-32)4-3-19(34)35/h10-11,14-15,20-21H,3-9,12-13H2,1-2H3,(H,28,33)(H,29,30)(H,34,35)/t14-,15+,20+,21-/m0/s1.
What are the key properties of 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid has a molecular weight of 546.55 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(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]methylamino]-2-oxoethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 171557297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).