4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C28H28F5N3O5 — CID 126618670

IUPAC4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ncc3c(n2)CCN(CC(C)CC(=O)O)C3)ccc1OCc1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F2N3O3.C2HF3O2/c1-16(10-25(32)33)13-31-9-8-23-19(14-31)12-29-26(30-23)18-6-7-24(17(2)11-18)34-15-20-21(27)4-3-5-22(20)28;3-2(4,5)1(6)7/h3-7,11-12,16H,8-10,13-15H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyNBWCDAVEUQNTAP-UHFFFAOYSA-N
MW581.54 g/mol
LogP5.41
Rot. Bonds8

About 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 126618670) has the molecular formula C28H28F5N3O5 and a molecular weight of 581.54 g/mol. Its IUPAC name is 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID126618670
Molecular FormulaC28H28F5N3O5
Molecular Weight581.54 g/mol
Exact Mass581.19
IUPAC Name4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cc(-c2ncc3c(n2)CCN(CC(C)CC(=O)O)C3)ccc1OCc1c(F)cccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27F2N3O3.C2HF3O2/c1-16(10-25(32)33)13-31-9-8-23-19(14-31)12-29-26(30-23)18-6-7-24(17(2)11-18)34-15-20-21(27)4-3-5-22(20)28;3-2(4,5)1(6)7/h3-7,11-12,16H,8-10,13-15H2,1-2H3,(H,32,33);(H,6,7)
InChIKeyNBWCDAVEUQNTAP-UHFFFAOYSA-N
XLogP5.41
TPSA112.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[2-[4-[(4-ethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 126618980
3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618953
4-[2-[4-[(2,5-dimethylphenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126618816
(2,2,2-trifluoroacetyl) 3-methyl-4-[2-[3-methyl-4-[(3-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 175236454
4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126619093
3-methyl-4-[2-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618787
3-methyl-4-[2-[4-[(4-methylphenyl)methoxy]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoic acid
CID 126618984
4-[2-[4-[(2,3-dimethylphenyl)methoxy]-2-fluorophenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126618818
4-[2-[4-[1-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 175236326
4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
CID 126618774
3-methyl-4-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)butanoic acid
CID 126630237
ethyl 3-methyl-4-[2-(4-phenylmethoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]butanoate
CID 126619164

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 126618670) is 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is Cc1cc(-c2ncc3c(n2)CCN(CC(C)CC(=O)O)C3)ccc1OCc1c(F)cccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NBWCDAVEUQNTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3.C2HF3O2/c1-16(10-25(32)33)13-31-9-8-23-19(14-31)12-29-26(30-23)18-6-7-24(17(2)11-18)34-15-20-21(27)4-3-5-22(20)28;3-2(4,5)1(6)7/h3-7,11-12,16H,8-10,13-15H2,1-2H3,(H,32,33);(H,6,7).
What are the key properties of 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 581.54 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2,6-difluorophenyl)methoxy]-3-methylphenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126618670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).