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]pyridin-5-yl]methyl]phenyl]benzoate

C28H29F3N4O4 — CID 171556991

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]pyridin-5-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)cc2)cc1
InChIInChI=1S/C28H29F3N4O4/c1-27(2)38-22-16-35(15-21(25(22)39-27)33-24-13-32-12-23(34-24)28(29,30)31)14-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(36)37-3/h4-13,21-22,25H,14-16H2,1-3H3,(H,33,34)/t21-,22-,25+/m0/s1
InChIKeyWKEMFXWWHHVEPM-WRALFONMSA-N
MW542.56 g/mol
LogP4.77
Rot. Bonds6

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]pyridin-5-yl]methyl]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]pyridin-5-yl]methyl]phenyl]benzoate (PubChem CID 171556991) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 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]pyridin-5-yl]methyl]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]pyridin-5-yl]methyl]phenyl]benzoate
PubChem CID171556991
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
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]pyridin-5-yl]methyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CN3C[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]4C3)cc2)cc1
InChIInChI=1S/C28H29F3N4O4/c1-27(2)38-22-16-35(15-21(25(22)39-27)33-24-13-32-12-23(34-24)28(29,30)31)14-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(36)37-3/h4-13,21-22,25H,14-16H2,1-3H3,(H,33,34)/t21-,22-,25+/m0/s1
InChIKeyWKEMFXWWHHVEPM-WRALFONMSA-N
XLogP4.77
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.77
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]pyridin-5-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(2,6-difluoro-4-methoxycarbonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965025
Ethyl 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]pyridin-4-yl]benzoate
CID 11533800
(+/-)-Ethyl 4-(1-((5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)amino)butyl)benzoate
CID 67983601
3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 153626489
methyl (2S)-2-[[2-[2,6-difluoro-4-[(4-methoxycarbonylbenzoyl)amino]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 154965021
3,5-Difluoro-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 154965068
Methyl 3,5-difluoro-4-[7-methyl-3-[(4-methylmorpholin-2-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 154965258
methyl 3,5-difluoro-4-[7-fluoro-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 156827636
Methyl 3-fluoro-4-[3-(morpholin-2-ylmethyl)-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
CID 156827663
Methyl 4-[7-(difluoromethyl)-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]-3-methylbenzoate
CID 156827669
methyl 4-[7-(difluoromethyl)-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-5-methylbenzoate
CID 156827692
Methyl 2,5-difluoro-3-methyl-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
CID 156827766

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]pyridin-5-yl]methyl]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]pyridin-5-yl]methyl]phenyl]benzoate (CID 171556991) 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]pyridin-5-yl]methyl]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]pyridin-5-yl]methyl]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]pyridin-5-yl]methyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CN3C[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]pyridin-5-yl]methyl]phenyl]benzoate?
The InChIKey is WKEMFXWWHHVEPM-WRALFONMSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-27(2)38-22-16-35(15-21(25(22)39-27)33-24-13-32-12-23(34-24)28(29,30)31)14-17-4-6-18(7-5-17)19-8-10-20(11-9-19)26(36)37-3/h4-13,21-22,25H,14-16H2,1-3H3,(H,33,34)/t21-,22-,25+/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]pyridin-5-yl]methyl]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]pyridin-5-yl]methyl]phenyl]benzoate has a molecular weight of 542.56 g/mol, XLogP of 4.77, 6 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]pyridin-5-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 171556991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).