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]methylcarbamoyl]phenyl]benzoic acid

C28H27F3N4O6 — CID 171557295

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]methylcarbamoyl]phenyl]benzoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H27F3N4O6/c1-27(2)40-23-19(34-22-13-32-12-21(35-22)28(29,30)31)14-39-20(24(23)41-27)11-33-25(36)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(37)38/h3-10,12-13,19-20,23-24H,11,14H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/t19-,20+,23+,24-/m0/s1
InChIKeyCAYDEYQIRAGPDJ-TYJFDUFHSA-N
MW572.54 g/mol
LogP3.99
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]methylcarbamoyl]phenyl]benzoic 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]methylcarbamoyl]phenyl]benzoic acid (PubChem CID 171557295) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 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]methylcarbamoyl]phenyl]benzoic 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]methylcarbamoyl]phenyl]benzoic acid
PubChem CID171557295
Molecular FormulaC28H27F3N4O6
Molecular Weight572.54 g/mol
Exact Mass572.19
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]methylcarbamoyl]phenyl]benzoic acid
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H27F3N4O6/c1-27(2)40-23-19(34-22-13-32-12-21(35-22)28(29,30)31)14-39-20(24(23)41-27)11-33-25(36)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(37)38/h3-10,12-13,19-20,23-24H,11,14H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/t19-,20+,23+,24-/m0/s1
InChIKeyCAYDEYQIRAGPDJ-TYJFDUFHSA-N
XLogP3.99
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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]methylcarbamoyl]phenyl]benzoic acid with MolForge

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Related Compounds

US10167279, Example 301
CID 134609704
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
methyl (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827608
methyl (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827709
methyl (2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827761
[4-(3-Hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 164533410
(2S)-2-[[2-[2-fluoro-4-(methylcarbamoyl)phenyl]-7-(2,2,2-trifluoro-1-hydroxyethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709102
7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]-9-oxofluorene-2-carboxylic acid
CID 167221466
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
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
N-[(3,4-dihydroxyoxan-2-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556590

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]methylcarbamoyl]phenyl]benzoic 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]methylcarbamoyl]phenyl]benzoic acid (CID 171557295) 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]methylcarbamoyl]phenyl]benzoic 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]methylcarbamoyl]phenyl]benzoic 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]methylcarbamoyl]phenyl]benzoic acid is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)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]methylcarbamoyl]phenyl]benzoic acid?
The InChIKey is CAYDEYQIRAGPDJ-TYJFDUFHSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-27(2)40-23-19(34-22-13-32-12-21(35-22)28(29,30)31)14-39-20(24(23)41-27)11-33-25(36)17-7-3-15(4-8-17)16-5-9-18(10-6-16)26(37)38/h3-10,12-13,19-20,23-24H,11,14H2,1-2H3,(H,33,36)(H,34,35)(H,37,38)/t19-,20+,23+,24-/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]methylcarbamoyl]phenyl]benzoic 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]methylcarbamoyl]phenyl]benzoic acid has a molecular weight of 572.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 171557295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).