4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid

C26H24F4N6O2 — CID 58057725

About 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid

4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 58057725) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid
• PubChem CID: 58057725
• Molecular Formula: C26H24F4N6O2
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.19
• IUPAC Name: 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid
• SMILES: CCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)O)cc5C(F)(F)F)ncnc43)CC2)nc1
• InChI: InChI=1S/C26H24F4N6O2/c1-2-15-11-31-25(32-12-15)35-7-5-18(6-8-35)36-13-20(27)22-21(33-14-34-23(22)36)10-16-3-4-17(24(37)38)9-19(16)26(28,29)30/h3-4,9,11-14,18H,2,5-8,10H2,1H3,(H,37,38)
• InChIKey: RFNHVJGSYBNTNF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid?

The IUPAC name of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid (CID 58057725) is 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid.

What is the SMILES notation for 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid?

The canonical SMILES for 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid is CCc1cnc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)O)cc5C(F)(F)F)ncnc43)CC2)nc1.

What is the InChIKey of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid?

The InChIKey is RFNHVJGSYBNTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-2-15-11-31-25(32-12-15)35-7-5-18(6-8-35)36-13-20(27)22-21(33-14-34-23(22)36)10-16-3-4-17(24(37)38)9-19(16)26(28,29)30/h3-4,9,11-14,18H,2,5-8,10H2,1H3,(H,37,38).

What are the key properties of 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid?

4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 528.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]methyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 58057725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).