4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid

C27H19ClFN7O3 — CID 129242937

About 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid

4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 129242937) has the molecular formula C27H19ClFN7O3 and a molecular weight of 543.95 g/mol. Its IUPAC name is 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid
• PubChem CID: 129242937
• Molecular Formula: C27H19ClFN7O3
• Molecular Weight: 543.95 g/mol
• Exact Mass: 543.12
• IUPAC Name: 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid
• SMILES: CC1(c2ccnc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
• InChI: InChI=1S/C27H19ClFN7O3/c1-27(14-8-9-31-18(10-14)25(37)38)20-22(30)32-24(33-23(20)34-26(27)39)21-16-7-6-15(28)11-19(16)36(35-21)12-13-4-2-3-5-17(13)29/h2-11H,12H2,1H3,(H,37,38)(H3,30,32,33,34,39)
• InChIKey: FXDSDFUVJXCJMM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.95
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid?

The IUPAC name of 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid (CID 129242937) is 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid is CC1(c2ccnc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.

What is the InChIKey of 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid?

The InChIKey is FXDSDFUVJXCJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN7O3/c1-27(14-8-9-31-18(10-14)25(37)38)20-22(30)32-24(33-23(20)34-26(27)39)21-16-7-6-15(28)11-19(16)36(35-21)12-13-4-2-3-5-17(13)29/h2-11H,12H2,1H3,(H,37,38)(H3,30,32,33,34,39).

What are the key properties of 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid?

4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 543.95 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 129242937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).