3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid

C30H22F3N5O5 — CID 57335252

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccc(C(F)(F)F)cc5)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C30H22F3N5O5/c1-42-27-22(13-36-29(38-27)43-2)16-5-8-21-24(12-16)35-14-23(26(34)39)25(21)37-20-10-17(9-18(11-20)28(40)41)15-3-6-19(7-4-15)30(31,32)33/h3-14H,1-2H3,(H2,34,39)(H,35,37)(H,40,41)
InChIKeyAVGMOIGQNWNLIO-UHFFFAOYSA-N
MW589.53 g/mol
LogP5.94
Rot. Bonds8

About 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 57335252) has the molecular formula C30H22F3N5O5 and a molecular weight of 589.53 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID57335252
Molecular FormulaC30H22F3N5O5
Molecular Weight589.53 g/mol
Exact Mass589.16
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccc(C(F)(F)F)cc5)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C30H22F3N5O5/c1-42-27-22(13-36-29(38-27)43-2)16-5-8-21-24(12-16)35-14-23(26(34)39)25(21)37-20-10-17(9-18(11-20)28(40)41)15-3-6-19(7-4-15)30(31,32)33/h3-14H,1-2H3,(H2,34,39)(H,35,37)(H,40,41)
InChIKeyAVGMOIGQNWNLIO-UHFFFAOYSA-N
XLogP5.94
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid (CID 57335252) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid is COc1ncc(-c2ccc3c(Nc4cc(C(=O)O)cc(-c5ccc(C(F)(F)F)cc5)c4)c(C(N)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is AVGMOIGQNWNLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N5O5/c1-42-27-22(13-36-29(38-27)43-2)16-5-8-21-24(12-16)35-14-23(26(34)39)25(21)37-20-10-17(9-18(11-20)28(40)41)15-3-6-19(7-4-15)30(31,32)33/h3-14H,1-2H3,(H2,34,39)(H,35,37)(H,40,41).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 589.53 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 57335252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).