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

C23H22F4N4O4 — CID 178097885

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

6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 178097885) has the molecular formula C23H22F4N4O4 and a molecular weight of 494.45 g/mol. Its IUPAC name is 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 178097885
• Molecular Formula: C23H22F4N4O4
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.16
• IUPAC Name: 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc2nc(C(F)(F)F)c([C@@H](C)Oc3ccc(C(=O)N4CC[C@](F)(CO)C4)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C23H22F4N4O4/c1-12(16-9-17-19(28-13(2)29-20(17)33)30-18(16)23(25,26)27)35-15-5-3-14(4-6-15)21(34)31-8-7-22(24,10-31)11-32/h3-6,9,12,32H,7-8,10-11H2,1-2H3,(H,28,29,30,33)/t12-,22-/m1/s1
• InChIKey: JFRRTZZLWYJFOO-VERVWZFWSA-N
• XLogP: 3.33
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 178097885) is 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1nc2nc(C(F)(F)F)c([C@@H](C)Oc3ccc(C(=O)N4CC[C@](F)(CO)C4)cc3)cc2c(=O)[nH]1.

What is the InChIKey of 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is JFRRTZZLWYJFOO-VERVWZFWSA-N. The full InChI is InChI=1S/C23H22F4N4O4/c1-12(16-9-17-19(28-13(2)29-20(17)33)30-18(16)23(25,26)27)35-15-5-3-14(4-6-15)21(34)31-8-7-22(24,10-31)11-32/h3-6,9,12,32H,7-8,10-11H2,1-2H3,(H,28,29,30,33)/t12-,22-/m1/s1.

What are the key properties of 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one?

6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-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 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R)-1-[4-[(3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl]-2-methyl-7-(trifluoromethyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 178097885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).