methyl 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]-2-fluorobenzoate

C27H33F4N5O5 — CID 171557339

IUPACmethyl 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]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1F
InChIInChI=1S/C27H33F4N5O5/c1-26(2)40-23-19(33-22-12-32-11-21(34-22)27(29,30)31)15-39-20(24(23)41-26)14-36-8-6-35(7-9-36)13-16-4-5-17(18(28)10-16)25(37)38-3/h4-5,10-12,19-20,23-24H,6-9,13-15H2,1-3H3,(H,33,34)/t19-,20+,23+,24-/m0/s1
InChIKeyLTZAHTRYOSDPTD-TYJFDUFHSA-N
MW583.58 g/mol
LogP2.94
Rot. Bonds7

About methyl 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]-2-fluorobenzoate

methyl 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]-2-fluorobenzoate (PubChem CID 171557339) has the molecular formula C27H33F4N5O5 and a molecular weight of 583.58 g/mol. Its IUPAC name is methyl 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]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 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]-2-fluorobenzoate
PubChem CID171557339
Molecular FormulaC27H33F4N5O5
Molecular Weight583.58 g/mol
Exact Mass583.24
IUPAC Namemethyl 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]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1F
InChIInChI=1S/C27H33F4N5O5/c1-26(2)40-23-19(33-22-12-32-11-21(34-22)27(29,30)31)15-39-20(24(23)41-26)14-36-8-6-35(7-9-36)13-16-4-5-17(18(28)10-16)25(37)38-3/h4-5,10-12,19-20,23-24H,6-9,13-15H2,1-3H3,(H,33,34)/t19-,20+,23+,24-/m0/s1
InChIKeyLTZAHTRYOSDPTD-TYJFDUFHSA-N
XLogP2.94
TPSA98.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 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]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 3,5-difluoro-4-[7-fluoro-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 156827636
methyl 2,3,5-trifluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 156827782
methyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 162374976
Ethyl 3,5-difluoro-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
CID 166714436
tert-butyl 3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 166769568
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
tert-butyl 4-[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]piperidin-1-yl]benzoate
CID 170982705
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
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698
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]benzoic acid
CID 171556709
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 methyl 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]-2-fluorobenzoate?
The IUPAC name of methyl 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]-2-fluorobenzoate (CID 171557339) is methyl 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]-2-fluorobenzoate.
What is the SMILES notation for methyl 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]-2-fluorobenzoate?
The canonical SMILES for methyl 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]-2-fluorobenzoate is COC(=O)c1ccc(CN2CCN(C[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@H]4OC(C)(C)O[C@H]43)CC2)cc1F.
What is the InChIKey of methyl 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]-2-fluorobenzoate?
The InChIKey is LTZAHTRYOSDPTD-TYJFDUFHSA-N. The full InChI is InChI=1S/C27H33F4N5O5/c1-26(2)40-23-19(33-22-12-32-11-21(34-22)27(29,30)31)15-39-20(24(23)41-26)14-36-8-6-35(7-9-36)13-16-4-5-17(18(28)10-16)25(37)38-3/h4-5,10-12,19-20,23-24H,6-9,13-15H2,1-3H3,(H,33,34)/t19-,20+,23+,24-/m0/s1.
What are the key properties of methyl 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]-2-fluorobenzoate?
methyl 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]-2-fluorobenzoate has a molecular weight of 583.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-2-fluorobenzoate is sourced from PubChem (CID 171557339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).