methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate

C28H27F3N4O5 — CID 171557248

IUPACmethyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)cc2)cc1
InChIInChI=1S/C28H27F3N4O5/c1-27(2)39-21-15-35(14-20(24(21)40-27)33-23-13-32-12-22(34-23)28(29,30)31)25(36)18-8-4-16(5-9-18)17-6-10-19(11-7-17)26(37)38-3/h4-13,20-21,24H,14-15H2,1-3H3,(H,33,34)/t20-,21-,24+/m0/s1
InChIKeyTVQJENQZKMTUEJ-AWRGLXIESA-N
MW556.54 g/mol
LogP4.41
Rot. Bonds5

About methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate

methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate (PubChem CID 171557248) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate
PubChem CID171557248
Molecular FormulaC28H27F3N4O5
Molecular Weight556.54 g/mol
Exact Mass556.19
IUPAC Namemethyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)cc2)cc1
InChIInChI=1S/C28H27F3N4O5/c1-27(2)39-21-15-35(14-20(24(21)40-27)33-23-13-32-12-22(34-23)28(29,30)31)25(36)18-8-4-16(5-9-18)17-6-10-19(11-7-17)26(37)38-3/h4-13,20-21,24H,14-15H2,1-3H3,(H,33,34)/t20-,21-,24+/m0/s1
InChIKeyTVQJENQZKMTUEJ-AWRGLXIESA-N
XLogP4.41
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate with MolForge

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Related Compounds

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CID 76955630
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4-[[3,5-difluoro-4-[3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]carbamoyl]benzoic acid
CID 154965278
(+/-)-Ethyl 4-(1-((5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)amino)butyl)benzoate
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(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
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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
methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
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(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
Benzenecarboximidoyl 3-amino-6-[4-[3-(trifluoromethyl)piperazine-1-carbonyl]phenyl]pyrazine-2-carboximidate
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methyl 4-fluoro-2-[[(3R)-3-(methoxymethyl)-7-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]benzoate
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tert-butyl (2S)-2-[[2-[2,6-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 153626419

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate (CID 171557248) is methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)N3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate?
The InChIKey is TVQJENQZKMTUEJ-AWRGLXIESA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-27(2)39-21-15-35(14-20(24(21)40-27)33-23-13-32-12-22(34-23)28(29,30)31)25(36)18-8-4-16(5-9-18)17-6-10-19(11-7-17)26(37)38-3/h4-13,20-21,24H,14-15H2,1-3H3,(H,33,34)/t20-,21-,24+/m0/s1.
What are the key properties of methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate?
methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate has a molecular weight of 556.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carbonyl]phenyl]benzoate is sourced from PubChem (CID 171557248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).