1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C31H30F3N5O4 — CID 167276663

IUPAC1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCN1CC2CN(c3nc4ccc(-n5cc(C(=O)O)c(=O)cc5-c5ccc(N6CCCC6)c(C(F)(F)F)c5)cc4o3)CC2C1
InChIInChI=1S/C31H30F3N5O4/c1-36-13-19-15-38(16-20(19)14-36)30-35-24-6-5-21(11-28(24)43-30)39-17-22(29(41)42)27(40)12-26(39)18-4-7-25(37-8-2-3-9-37)23(10-18)31(32,33)34/h4-7,10-12,17,19-20H,2-3,8-9,13-16H2,1H3,(H,41,42)
InChIKeySTHQJEWUWMVAJM-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.96
Rot. Bonds5

About 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 167276663) has the molecular formula C31H30F3N5O4 and a molecular weight of 593.61 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID167276663
Molecular FormulaC31H30F3N5O4
Molecular Weight593.61 g/mol
Exact Mass593.22
IUPAC Name1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCN1CC2CN(c3nc4ccc(-n5cc(C(=O)O)c(=O)cc5-c5ccc(N6CCCC6)c(C(F)(F)F)c5)cc4o3)CC2C1
InChIInChI=1S/C31H30F3N5O4/c1-36-13-19-15-38(16-20(19)14-36)30-35-24-6-5-21(11-28(24)43-30)39-17-22(29(41)42)27(40)12-26(39)18-4-7-25(37-8-2-3-9-37)23(10-18)31(32,33)34/h4-7,10-12,17,19-20H,2-3,8-9,13-16H2,1H3,(H,41,42)
InChIKeySTHQJEWUWMVAJM-UHFFFAOYSA-N
XLogP4.96
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 167276663) is 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is CN1CC2CN(c3nc4ccc(-n5cc(C(=O)O)c(=O)cc5-c5ccc(N6CCCC6)c(C(F)(F)F)c5)cc4o3)CC2C1.
What is the InChIKey of 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is STHQJEWUWMVAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O4/c1-36-13-19-15-38(16-20(19)14-36)30-35-24-6-5-21(11-28(24)43-30)39-17-22(29(41)42)27(40)12-26(39)18-4-7-25(37-8-2-3-9-37)23(10-18)31(32,33)34/h4-7,10-12,17,19-20H,2-3,8-9,13-16H2,1H3,(H,41,42).
What are the key properties of 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 593.61 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzoxazol-6-yl]-4-oxo-6-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 167276663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).