2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid

C21H17ClF3N3O4S — CID 131748003

About 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid

2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 131748003) has the molecular formula C21H17ClF3N3O4S and a molecular weight of 499.90 g/mol. Its IUPAC name is 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 131748003
• Molecular Formula: C21H17ClF3N3O4S
• Molecular Weight: 499.90 g/mol
• Exact Mass: 499.06
• IUPAC Name: 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(-c2ccc(Cl)s2)nc2c1CCN2c1ccc(CC(=O)O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H16ClN3O2S.C2HF3O2/c1-11-14-8-9-23(13-4-2-12(3-5-13)10-17(24)25)19(14)22-18(21-11)15-6-7-16(20)26-15;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3,(H,24,25);(H,6,7)
• InChIKey: LKXMWDMICGCWIF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 103.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.90
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid (CID 131748003) is 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is Cc1nc(-c2ccc(Cl)s2)nc2c1CCN2c1ccc(CC(=O)O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LKXMWDMICGCWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S.C2HF3O2/c1-11-14-8-9-23(13-4-2-12(3-5-13)10-17(24)25)19(14)22-18(21-11)15-6-7-16(20)26-15;3-2(4,5)1(6)7/h2-7H,8-10H2,1H3,(H,24,25);(H,6,7).

What are the key properties of 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid?

2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 499.90 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(5-chlorothiophen-2-yl)-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131748003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).