1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid

C30H26F4N8O3 — CID 117075436

About 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid

1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 117075436) has the molecular formula C30H26F4N8O3 and a molecular weight of 622.58 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 117075436
• Molecular Formula: C30H26F4N8O3
• Molecular Weight: 622.58 g/mol
• Exact Mass: 622.21
• IUPAC Name: 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.OC1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)n3)c2)CC1
• InChI: InChI=1S/C28H25FN8O.C2HF3O2/c29-20-15-19(16-23(17-20)36-13-9-24(38)10-14-36)25-8-12-31-28(34-25)33-21-4-6-22(7-5-21)37-18-32-27(35-37)26-3-1-2-11-30-26;3-2(4,5)1(6)7/h1-8,11-12,15-18,24,38H,9-10,13-14H2,(H,31,33,34);(H,6,7)
• InChIKey: KUDNOJNNLXKRDM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 142.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid (CID 117075436) is 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC1CCN(c2cc(F)cc(-c3ccnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)n3)c2)CC1.

What is the InChIKey of 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

The InChIKey is KUDNOJNNLXKRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O.C2HF3O2/c29-20-15-19(16-23(17-20)36-13-9-24(38)10-14-36)25-8-12-31-28(34-25)33-21-4-6-22(7-5-21)37-18-32-27(35-37)26-3-1-2-11-30-26;3-2(4,5)1(6)7/h1-8,11-12,15-18,24,38H,9-10,13-14H2,(H,31,33,34);(H,6,7).

What are the key properties of 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid?

1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 622.58 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]phenyl]piperidin-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117075436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).