3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate

C26H20F6N4O5 — CID 118875432

IUPAC3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCc1nc2[nH]c(=O)n(CCCOC=O)c(=O)c2c(Cc2ccc(C(F)(F)F)nc2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N4O5/c1-14-21(41-17-5-2-4-16(11-17)25(27,28)29)18(10-15-6-7-19(33-12-15)26(30,31)32)20-22(34-14)35-24(39)36(23(20)38)8-3-9-40-13-37/h2,4-7,11-13H,3,8-10H2,1H3,(H,34,35,39)
InChIKeyLXCBZVSPTLCBDR-UHFFFAOYSA-N
MW582.46 g/mol
LogP4.77
Rot. Bonds9

About 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate

3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate (PubChem CID 118875432) has the molecular formula C26H20F6N4O5 and a molecular weight of 582.46 g/mol. Its IUPAC name is 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate.

Molecular Properties

Compound Name3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
PubChem CID118875432
Molecular FormulaC26H20F6N4O5
Molecular Weight582.46 g/mol
Exact Mass582.13
IUPAC Name3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate
SMILESCc1nc2[nH]c(=O)n(CCCOC=O)c(=O)c2c(Cc2ccc(C(F)(F)F)nc2)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F6N4O5/c1-14-21(41-17-5-2-4-16(11-17)25(27,28)29)18(10-15-6-7-19(33-12-15)26(30,31)32)20-22(34-14)35-24(39)36(23(20)38)8-3-9-40-13-37/h2,4-7,11-13H,3,8-10H2,1H3,(H,34,35,39)
InChIKeyLXCBZVSPTLCBDR-UHFFFAOYSA-N
XLogP4.77
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The IUPAC name of 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate (CID 118875432) is 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate.
What is the SMILES notation for 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The canonical SMILES for 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate is Cc1nc2[nH]c(=O)n(CCCOC=O)c(=O)c2c(Cc2ccc(C(F)(F)F)nc2)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
The InChIKey is LXCBZVSPTLCBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N4O5/c1-14-21(41-17-5-2-4-16(11-17)25(27,28)29)18(10-15-6-7-19(33-12-15)26(30,31)32)20-22(34-14)35-24(39)36(23(20)38)8-3-9-40-13-37/h2,4-7,11-13H,3,8-10H2,1H3,(H,34,35,39).
What are the key properties of 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate?
3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate has a molecular weight of 582.46 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methyl-2,4-dioxo-6-[3-(trifluoromethyl)phenoxy]-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrido[2,3-d]pyrimidin-3-yl]propyl formate is sourced from PubChem (CID 118875432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).