6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C23H22F4N4O4 — CID 178097169

IUPAC6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCOC1CN(C(=O)c2ccc(OC(C)c3cc4c(=O)[nH]c(C)nc4nc3C(F)(F)F)cc2)CC1F
InChIInChI=1S/C23H22F4N4O4/c1-11(15-8-16-20(28-12(2)29-21(16)32)30-19(15)23(25,26)27)35-14-6-4-13(5-7-14)22(33)31-9-17(24)18(10-31)34-3/h4-8,11,17-18H,9-10H2,1-3H3,(H,28,29,30,32)
InChIKeyPNEFYBQAICNLRA-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.59
Rot. Bonds5

About 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one

6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 178097169) has the molecular formula C23H22F4N4O4 and a molecular weight of 494.45 g/mol. Its IUPAC name is 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID178097169
Molecular FormulaC23H22F4N4O4
Molecular Weight494.45 g/mol
Exact Mass494.16
IUPAC Name6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCOC1CN(C(=O)c2ccc(OC(C)c3cc4c(=O)[nH]c(C)nc4nc3C(F)(F)F)cc2)CC1F
InChIInChI=1S/C23H22F4N4O4/c1-11(15-8-16-20(28-12(2)29-21(16)32)30-19(15)23(25,26)27)35-14-6-4-13(5-7-14)22(33)31-9-17(24)18(10-31)34-3/h4-8,11,17-18H,9-10H2,1-3H3,(H,28,29,30,32)
InChIKeyPNEFYBQAICNLRA-UHFFFAOYSA-N
XLogP3.59
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 178097169) is 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one is COC1CN(C(=O)c2ccc(OC(C)c3cc4c(=O)[nH]c(C)nc4nc3C(F)(F)F)cc2)CC1F.
What is the InChIKey of 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is PNEFYBQAICNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4/c1-11(15-8-16-20(28-12(2)29-21(16)32)30-19(15)23(25,26)27)35-14-6-4-13(5-7-14)22(33)31-9-17(24)18(10-31)34-3/h4-8,11,17-18H,9-10H2,1-3H3,(H,28,29,30,32).
What are the key properties of 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 494.45 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(3-fluoro-4-methoxypyrrolidine-1-carbonyl)phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178097169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).