2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid

C22H15F3N4O3 — CID 59639631

IUPAC2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid
SMILESCc1cc(F)ccc1-c1nc(NCC(=O)O)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C22H15F3N4O3/c1-11-9-12(23)5-6-13(11)19-14-7-8-17(30)29(20-15(24)3-2-4-16(20)25)21(14)28-22(27-19)26-10-18(31)32/h2-9H,10H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyMKXFUIPIVAXSDN-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.67
Rot. Bonds5

About 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid

2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid (PubChem CID 59639631) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid
PubChem CID59639631
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid
SMILESCc1cc(F)ccc1-c1nc(NCC(=O)O)nc2c1ccc(=O)n2-c1c(F)cccc1F
InChIInChI=1S/C22H15F3N4O3/c1-11-9-12(23)5-6-13(11)19-14-7-8-17(30)29(20-15(24)3-2-4-16(20)25)21(14)28-22(27-19)26-10-18(31)32/h2-9H,10H2,1H3,(H,31,32)(H,26,27,28)
InChIKeyMKXFUIPIVAXSDN-UHFFFAOYSA-N
XLogP3.67
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid (CID 59639631) is 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid is Cc1cc(F)ccc1-c1nc(NCC(=O)O)nc2c1ccc(=O)n2-c1c(F)cccc1F.
What is the InChIKey of 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid?
The InChIKey is MKXFUIPIVAXSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c1-11-9-12(23)5-6-13(11)19-14-7-8-17(30)29(20-15(24)3-2-4-16(20)25)21(14)28-22(27-19)26-10-18(31)32/h2-9H,10H2,1H3,(H,31,32)(H,26,27,28).
What are the key properties of 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid?
2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid has a molecular weight of 440.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]acetic acid is sourced from PubChem (CID 59639631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).