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]methyl]-3H-isoindol-1-one

C22H23F3N4O4 — CID 171556742

IUPAC2-[[(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]-3H-isoindol-1-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1Cc2ccccc2C1=O
InChIInChI=1S/C22H23F3N4O4/c1-21(2)32-18-14(27-17-8-26-7-16(28-17)22(23,24)25)11-31-15(19(18)33-21)10-29-9-12-5-3-4-6-13(12)20(29)30/h3-8,14-15,18-19H,9-11H2,1-2H3,(H,27,28)/t14-,15+,18+,19-/m0/s1
InChIKeyPTHMPFYZEHLXMP-SFUIVIKGSA-N
MW464.44 g/mol
LogP2.85
Rot. Bonds4

About 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]methyl]-3H-isoindol-1-one

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]methyl]-3H-isoindol-1-one (PubChem CID 171556742) has the molecular formula C22H23F3N4O4 and a molecular weight of 464.44 g/mol. Its IUPAC name is 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]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[(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]-3H-isoindol-1-one
PubChem CID171556742
Molecular FormulaC22H23F3N4O4
Molecular Weight464.44 g/mol
Exact Mass464.17
IUPAC Name2-[[(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]-3H-isoindol-1-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1Cc2ccccc2C1=O
InChIInChI=1S/C22H23F3N4O4/c1-21(2)32-18-14(27-17-8-26-7-16(28-17)22(23,24)25)11-31-15(19(18)33-21)10-29-9-12-5-3-4-6-13(12)20(29)30/h3-8,14-15,18-19H,9-11H2,1-2H3,(H,27,28)/t14-,15+,18+,19-/m0/s1
InChIKeyPTHMPFYZEHLXMP-SFUIVIKGSA-N
XLogP2.85
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

(S)-N-[5-((S)-2,2-dimethyl-[1,3]dioxolan-4-yl)-pyrazin-2-yl]-4-methylsulfanyl-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-butyramide
CID 70945445
N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
CID 70945446
(S)-3-cyclopentyl-N-[5-((S)-2,2-dimethyl-[1,3]dioxolan-4-yl)-pyrazin-2-yl]-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-propionamide
CID 70945613
3-cyclopentyl-N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrazin-2-yl]-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]propanamide
CID 70945614
(S)-4-methyl-2-(1-oxo-4-trifluoromethyl-1,3-dihydro-isoindol-2-yl)-pentanoic acid [5-((S)-2,2-dimethyl-[1,3]dioxolan-4-yl)-pyrazin-2-yl]-amide
CID 86673402
N-[5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrazin-2-yl]-4-methylsulfanyl-2-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]butanamide
CID 140599300
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 167221949
4-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556611
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
CID 171556622
2-cyano-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-3,4-dihydro-1H-2-benzoborinine-6-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556689
4-N-[(3,4-dihydroxyoxan-2-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556691
tert-butyl 6-[[(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]methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171556738

Frequently Asked Questions

What is the IUPAC name of 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]methyl]-3H-isoindol-1-one?
The IUPAC name of 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]methyl]-3H-isoindol-1-one (CID 171556742) is 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]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 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]methyl]-3H-isoindol-1-one?
The canonical SMILES for 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]methyl]-3H-isoindol-1-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1Cc2ccccc2C1=O.
What is the InChIKey of 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]methyl]-3H-isoindol-1-one?
The InChIKey is PTHMPFYZEHLXMP-SFUIVIKGSA-N. The full InChI is InChI=1S/C22H23F3N4O4/c1-21(2)32-18-14(27-17-8-26-7-16(28-17)22(23,24)25)11-31-15(19(18)33-21)10-29-9-12-5-3-4-6-13(12)20(29)30/h3-8,14-15,18-19H,9-11H2,1-2H3,(H,27,28)/t14-,15+,18+,19-/m0/s1.
What are the key properties of 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]methyl]-3H-isoindol-1-one?
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]methyl]-3H-isoindol-1-one has a molecular weight of 464.44 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 171556742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).