5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid

C19H22ClFN6O3 — CID 175599324

About 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid

5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid (PubChem CID 175599324) has the molecular formula C19H22ClFN6O3 and a molecular weight of 436.88 g/mol. Its IUPAC name is 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid.

Molecular Properties

• Compound Name: 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid
• PubChem CID: 175599324
• Molecular Formula: C19H22ClFN6O3
• Molecular Weight: 436.88 g/mol
• Exact Mass: 436.14
• IUPAC Name: 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid
• SMILES: Cc1cc2c(-c3c(O)cc(Cl)cc3F)nnc(N[C@@H]3CCCN(C)C3)n2n1.O=CO
• InChI: InChI=1S/C18H20ClFN6O.CH2O2/c1-10-6-14-17(16-13(20)7-11(19)8-15(16)27)22-23-18(26(14)24-10)21-12-4-3-5-25(2)9-12;2-1-3/h6-8,12,27H,3-5,9H2,1-2H3,(H,21,23);1H,(H,2,3)/t12-;/m1./s1
• InChIKey: WRVIUSWZUGUSMJ-UTONKHPSSA-N
• XLogP: 2.80
• TPSA: 115.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.88
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid?

The IUPAC name of 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid (CID 175599324) is 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid.

What is the SMILES notation for 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid?

The canonical SMILES for 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid is Cc1cc2c(-c3c(O)cc(Cl)cc3F)nnc(N[C@@H]3CCCN(C)C3)n2n1.O=CO.

What is the InChIKey of 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid?

The InChIKey is WRVIUSWZUGUSMJ-UTONKHPSSA-N. The full InChI is InChI=1S/C18H20ClFN6O.CH2O2/c1-10-6-14-17(16-13(20)7-11(19)8-15(16)27)22-23-18(26(14)24-10)21-12-4-3-5-25(2)9-12;2-1-3/h6-8,12,27H,3-5,9H2,1-2H3,(H,21,23);1H,(H,2,3)/t12-;/m1./s1.

What are the key properties of 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid?

5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid has a molecular weight of 436.88 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-fluoro-2-[2-methyl-7-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[1,5-d][1,2,4]triazin-4-yl]phenol;formic acid is sourced from PubChem (CID 175599324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).