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

C24H19F2N5O5 — CID 71611641

IUPAC2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(F)(F)C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C24H19F2N5O5/c1-35-21-16(10-29-23(31-21)36-2)12-6-7-15-18(8-12)28-11-17(20(27)32)19(15)30-14-5-3-4-13(9-14)24(25,26)22(33)34/h3-11H,1-2H3,(H2,27,32)(H,28,30)(H,33,34)
InChIKeyVDWQTIJYJXDETM-UHFFFAOYSA-N
MW495.44 g/mol
LogP3.73
Rot. Bonds8

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

2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid (PubChem CID 71611641) has the molecular formula C24H19F2N5O5 and a molecular weight of 495.44 g/mol. Its IUPAC name is 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid
PubChem CID71611641
Molecular FormulaC24H19F2N5O5
Molecular Weight495.44 g/mol
Exact Mass495.14
IUPAC Name2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(C(F)(F)C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C24H19F2N5O5/c1-35-21-16(10-29-23(31-21)36-2)12-6-7-15-18(8-12)28-11-17(20(27)32)19(15)30-14-5-3-4-13(9-14)24(25,26)22(33)34/h3-11H,1-2H3,(H2,27,32)(H,28,30)(H,33,34)
InChIKeyVDWQTIJYJXDETM-UHFFFAOYSA-N
XLogP3.73
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.44
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid (CID 71611641) is 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid is COc1ncc(-c2ccc3c(Nc4cccc(C(F)(F)C(=O)O)c4)c(C(N)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid?
The InChIKey is VDWQTIJYJXDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O5/c1-35-21-16(10-29-23(31-21)36-2)12-6-7-15-18(8-12)28-11-17(20(27)32)19(15)30-14-5-3-4-13(9-14)24(25,26)22(33)34/h3-11H,1-2H3,(H2,27,32)(H,28,30)(H,33,34).
What are the key properties of 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid?
2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid has a molecular weight of 495.44 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 71611641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).