3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid

C30H23F3N6O6 — CID 57335250

IUPAC3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid
SMILESCOc1cc(-c2cc(Nc3c(C(N)=O)cnc4cc(-c5cnc(OC)nc5OC)ccc34)cc(C(=O)O)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C30H23F3N6O6/c1-43-24-11-16(10-23(38-24)30(31,32)33)15-6-17(28(41)42)8-18(7-15)37-25-19-5-4-14(9-22(19)35-13-21(25)26(34)40)20-12-36-29(45-3)39-27(20)44-2/h4-13H,1-3H3,(H2,34,40)(H,35,37)(H,41,42)
InChIKeyFMMFFYKIPZGVGS-UHFFFAOYSA-N
MW620.54 g/mol
LogP5.34
Rot. Bonds9

About 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid

3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid (PubChem CID 57335250) has the molecular formula C30H23F3N6O6 and a molecular weight of 620.54 g/mol. Its IUPAC name is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid
PubChem CID57335250
Molecular FormulaC30H23F3N6O6
Molecular Weight620.54 g/mol
Exact Mass620.16
IUPAC Name3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid
SMILESCOc1cc(-c2cc(Nc3c(C(N)=O)cnc4cc(-c5cnc(OC)nc5OC)ccc34)cc(C(=O)O)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C30H23F3N6O6/c1-43-24-11-16(10-23(38-24)30(31,32)33)15-6-17(28(41)42)8-18(7-15)37-25-19-5-4-14(9-22(19)35-13-21(25)26(34)40)20-12-36-29(45-3)39-27(20)44-2/h4-13H,1-3H3,(H2,34,40)(H,35,37)(H,41,42)
InChIKeyFMMFFYKIPZGVGS-UHFFFAOYSA-N
XLogP5.34
TPSA171.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.54
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid?
The IUPAC name of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid (CID 57335250) is 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid?
The canonical SMILES for 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid is COc1cc(-c2cc(Nc3c(C(N)=O)cnc4cc(-c5cnc(OC)nc5OC)ccc34)cc(C(=O)O)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid?
The InChIKey is FMMFFYKIPZGVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O6/c1-43-24-11-16(10-23(38-24)30(31,32)33)15-6-17(28(41)42)8-18(7-15)37-25-19-5-4-14(9-22(19)35-13-21(25)26(34)40)20-12-36-29(45-3)39-27(20)44-2/h4-13H,1-3H3,(H2,34,40)(H,35,37)(H,41,42).
What are the key properties of 3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid?
3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]-5-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid has a molecular weight of 620.54 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[2-methoxy-6-(trifluoromethyl)-4-pyridinyl]benzoic acid is sourced from PubChem (CID 57335250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).