3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid

C18H18F3N5O4 — CID 142721359

IUPAC3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid
SMILESCOc1ncc(N2CCc3ncnc(OC4CN(C(=O)O)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O4/c1-29-16-13(18(19,20)21)4-10(5-22-16)25-3-2-14-12(8-25)15(24-9-23-14)30-11-6-26(7-11)17(27)28/h4-5,9,11H,2-3,6-8H2,1H3,(H,27,28)
InChIKeyFEVCEBUUMYKMCR-UHFFFAOYSA-N
MW425.37 g/mol
LogP2.20
Rot. Bonds4

About 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid

3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid (PubChem CID 142721359) has the molecular formula C18H18F3N5O4 and a molecular weight of 425.37 g/mol. Its IUPAC name is 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid
PubChem CID142721359
Molecular FormulaC18H18F3N5O4
Molecular Weight425.37 g/mol
Exact Mass425.13
IUPAC Name3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid
SMILESCOc1ncc(N2CCc3ncnc(OC4CN(C(=O)O)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C18H18F3N5O4/c1-29-16-13(18(19,20)21)4-10(5-22-16)25-3-2-14-12(8-25)15(24-9-23-14)30-11-6-26(7-11)17(27)28/h4-5,9,11H,2-3,6-8H2,1H3,(H,27,28)
InChIKeyFEVCEBUUMYKMCR-UHFFFAOYSA-N
XLogP2.20
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid with MolForge

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Related Compounds

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 57495356
(2,4-dimethyl-1,3-oxazol-5-yl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 56653268
(4-hydroxycyclohexyl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 87106919
[(3S)-3-[[6-(5-amino-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-cyclopentylmethanone
CID 67208511
(4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 57495275
(3-methoxycyclobutyl)-[3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 56651546
2-methoxy-5-[4-[1-(oxane-4-carbonyl)pyrrolidin-3-yl]oxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyridine-3-carbonitrile
CID 56650872
[3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 56651544
[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 118537076
[(3S)-3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 56652243
[(3S)-3-[[6-(6-methoxy-5-methyl-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-(3-methyl-1,2-oxazol-4-yl)methanone
CID 163690347
4-[6-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylic acid
CID 155272504

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid?
The IUPAC name of 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid (CID 142721359) is 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid is COc1ncc(N2CCc3ncnc(OC4CN(C(=O)O)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid?
The InChIKey is FEVCEBUUMYKMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4/c1-29-16-13(18(19,20)21)4-10(5-22-16)25-3-2-14-12(8-25)15(24-9-23-14)30-11-6-26(7-11)17(27)28/h4-5,9,11H,2-3,6-8H2,1H3,(H,27,28).
What are the key properties of 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid?
3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid has a molecular weight of 425.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]azetidine-1-carboxylic acid is sourced from PubChem (CID 142721359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).