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-fluorobenzoic acid

C26H31F4N5O5 — CID 171558437

IUPAC4-[[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-fluorobenzoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCN(Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C26H31F4N5O5/c1-25(2)39-22-18(32-21-11-31-10-20(33-21)26(28,29)30)14-38-19(23(22)40-25)13-35-7-5-34(6-8-35)12-15-3-4-16(24(36)37)17(27)9-15/h3-4,9-11,18-19,22-23H,5-8,12-14H2,1-2H3,(H,32,33)(H,36,37)/t18-,19+,22+,23-/m0/s1
InChIKeyCQSSVPUQBPPAJX-CSGUBPAMSA-N
MW569.56 g/mol
LogP2.85
Rot. Bonds7

About 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-fluorobenzoic acid

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-fluorobenzoic acid (PubChem CID 171558437) has the molecular formula C26H31F4N5O5 and a molecular weight of 569.56 g/mol. Its IUPAC name is 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-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[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-fluorobenzoic acid
PubChem CID171558437
Molecular FormulaC26H31F4N5O5
Molecular Weight569.56 g/mol
Exact Mass569.23
IUPAC Name4-[[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-fluorobenzoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCN(Cc2ccc(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C26H31F4N5O5/c1-25(2)39-22-18(32-21-11-31-10-20(33-21)26(28,29)30)14-38-19(23(22)40-25)13-35-7-5-34(6-8-35)12-15-3-4-16(24(36)37)17(27)9-15/h3-4,9-11,18-19,22-23H,5-8,12-14H2,1-2H3,(H,32,33)(H,36,37)/t18-,19+,22+,23-/m0/s1
InChIKeyCQSSVPUQBPPAJX-CSGUBPAMSA-N
XLogP2.85
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-fluorobenzoic acid with MolForge

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Related Compounds

3,5-difluoro-4-[7-methyl-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 153626489
3,5-Difluoro-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 154965068
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
3,5-difluoro-4-[7-fluoro-3-[[(2S)-morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]benzoic acid
CID 156827795
methyl 3-fluoro-4-[3-[[(2S)-morpholin-2-yl]methyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]benzoate
CID 166719580
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
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
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 170982665
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

Frequently Asked Questions

What is the IUPAC name of 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-fluorobenzoic acid?
The IUPAC name of 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-fluorobenzoic acid (CID 171558437) is 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-fluorobenzoic acid.
What is the SMILES notation for 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-fluorobenzoic acid?
The canonical SMILES for 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-fluorobenzoic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CN1CCN(Cc2ccc(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 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-fluorobenzoic acid?
The InChIKey is CQSSVPUQBPPAJX-CSGUBPAMSA-N. The full InChI is InChI=1S/C26H31F4N5O5/c1-25(2)39-22-18(32-21-11-31-10-20(33-21)26(28,29)30)14-38-19(23(22)40-25)13-35-7-5-34(6-8-35)12-15-3-4-16(24(36)37)17(27)9-15/h3-4,9-11,18-19,22-23H,5-8,12-14H2,1-2H3,(H,32,33)(H,36,37)/t18-,19+,22+,23-/m0/s1.
What are the key properties of 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-fluorobenzoic acid?
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-fluorobenzoic acid has a molecular weight of 569.56 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-fluorobenzoic acid is sourced from PubChem (CID 171558437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).