3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid

C22H19ClF3N5O3 — CID 11443300

IUPAC3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C22H19ClF3N5O3/c23-16-2-1-9-27-20(16)31-10-7-15-17(12-31)29-21(34-11-8-18(32)33)30-19(15)28-14-5-3-13(4-6-14)22(24,25)26/h1-6,9H,7-8,10-12H2,(H,32,33)(H,28,29,30)
InChIKeyVWJDLCVHTUNAOW-UHFFFAOYSA-N
MW493.87 g/mol
LogP4.70
Rot. Bonds7

About 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid

3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid (PubChem CID 11443300) has the molecular formula C22H19ClF3N5O3 and a molecular weight of 493.87 g/mol. Its IUPAC name is 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid
PubChem CID11443300
Molecular FormulaC22H19ClF3N5O3
Molecular Weight493.87 g/mol
Exact Mass493.11
IUPAC Name3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid
SMILESO=C(O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2
InChIInChI=1S/C22H19ClF3N5O3/c23-16-2-1-9-27-20(16)31-10-7-15-17(12-31)29-21(34-11-8-18(32)33)30-19(15)28-14-5-3-13(4-6-14)22(24,25)26/h1-6,9H,7-8,10-12H2,(H,32,33)(H,28,29,30)
InChIKeyVWJDLCVHTUNAOW-UHFFFAOYSA-N
XLogP4.70
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?
The IUPAC name of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid (CID 11443300) is 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid is O=C(O)CCOc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1Cl)C2.
What is the InChIKey of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?
The InChIKey is VWJDLCVHTUNAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3/c23-16-2-1-9-27-20(16)31-10-7-15-17(12-31)29-21(34-11-8-18(32)33)30-19(15)28-14-5-3-13(4-6-14)22(24,25)26/h1-6,9H,7-8,10-12H2,(H,32,33)(H,28,29,30).
What are the key properties of 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid?
3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid has a molecular weight of 493.87 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-chloro-2-pyridinyl)-4-[4-(trifluoromethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propanoic acid is sourced from PubChem (CID 11443300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).