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]benzoic acid

C22H23F3N4O6 — CID 171557918

IUPAC4-[[(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]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(C(=O)O)cc1
InChIInChI=1S/C22H23F3N4O6/c1-21(2)34-17-13(28-16-9-26-8-15(29-16)22(23,24)25)10-33-14(18(17)35-21)7-27-19(30)11-3-5-12(6-4-11)20(31)32/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t13-,14+,17+,18-/m0/s1
InChIKeyFAWKDBWPCHJFED-JFTQMJAMSA-N
MW496.44 g/mol
LogP2.32
Rot. Bonds6

About 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]benzoic acid

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]benzoic acid (PubChem CID 171557918) has the molecular formula C22H23F3N4O6 and a molecular weight of 496.44 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

Compound Name4-[[(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]benzoic acid
PubChem CID171557918
Molecular FormulaC22H23F3N4O6
Molecular Weight496.44 g/mol
Exact Mass496.16
IUPAC Name4-[[(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]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(C(=O)O)cc1
InChIInChI=1S/C22H23F3N4O6/c1-21(2)34-17-13(28-16-9-26-8-15(29-16)22(23,24)25)10-33-14(18(17)35-21)7-27-19(30)11-3-5-12(6-4-11)20(31)32/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t13-,14+,17+,18-/m0/s1
InChIKeyFAWKDBWPCHJFED-JFTQMJAMSA-N
XLogP2.32
TPSA131.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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]benzoic acid with MolForge

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Related Compounds

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
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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-phenylbenzamide
CID 171556622
2-cyano-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]-3,4-dihydro-1H-2-benzoborinine-6-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556689

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?
The IUPAC name of 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]benzoic acid (CID 171557918) is 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]benzoic acid.
What is the SMILES notation for 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]benzoic acid?
The canonical SMILES for 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]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(C(=O)O)cc1.
What is the InChIKey of 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]benzoic acid?
The InChIKey is FAWKDBWPCHJFED-JFTQMJAMSA-N. The full InChI is InChI=1S/C22H23F3N4O6/c1-21(2)34-17-13(28-16-9-26-8-15(29-16)22(23,24)25)10-33-14(18(17)35-21)7-27-19(30)11-3-5-12(6-4-11)20(31)32/h3-6,8-9,13-14,17-18H,7,10H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t13-,14+,17+,18-/m0/s1.
What are the key properties of 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]benzoic acid?
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]benzoic acid has a molecular weight of 496.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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]benzoic acid is sourced from PubChem (CID 171557918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).