2-[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-4-carboxylic acid

C27H19ClFN7O3 — CID 129243064

IUPAC2-[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-4-carboxylic acid
SMILESCC1(c2cc(C(=O)O)ccn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H19ClFN7O3/c1-27(19-10-13(25(37)38)8-9-31-19)20-22(30)32-24(33-23(20)34-26(27)39)21-16-7-6-15(28)11-18(16)36(35-21)12-14-4-2-3-5-17(14)29/h2-11H,12H2,1H3,(H,37,38)(H3,30,32,33,34,39)
InChIKeyIFATUYBTJJRSJF-UHFFFAOYSA-N
MW543.95 g/mol
LogP4.27
Rot. Bonds5

About 2-[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-4-carboxylic acid

2-[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-4-carboxylic acid (PubChem CID 129243064) has the molecular formula C27H19ClFN7O3 and a molecular weight of 543.95 g/mol. Its IUPAC name is 2-[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-4-carboxylic acid.

Molecular Properties

Compound Name2-[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-4-carboxylic acid
PubChem CID129243064
Molecular FormulaC27H19ClFN7O3
Molecular Weight543.95 g/mol
Exact Mass543.12
IUPAC Name2-[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-4-carboxylic acid
SMILESCC1(c2cc(C(=O)O)ccn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C27H19ClFN7O3/c1-27(19-10-13(25(37)38)8-9-31-19)20-22(30)32-24(33-23(20)34-26(27)39)21-16-7-6-15(28)11-18(16)36(35-21)12-14-4-2-3-5-17(14)29/h2-11H,12H2,1H3,(H,37,38)(H3,30,32,33,34,39)
InChIKeyIFATUYBTJJRSJF-UHFFFAOYSA-N
XLogP4.27
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.95
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[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-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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-4-carboxylic acid?
The IUPAC name of 2-[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-4-carboxylic acid (CID 129243064) is 2-[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-4-carboxylic acid.
What is the SMILES notation for 2-[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-4-carboxylic acid?
The canonical SMILES for 2-[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-4-carboxylic acid is CC1(c2cc(C(=O)O)ccn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 2-[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-4-carboxylic acid?
The InChIKey is IFATUYBTJJRSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN7O3/c1-27(19-10-13(25(37)38)8-9-31-19)20-22(30)32-24(33-23(20)34-26(27)39)21-16-7-6-15(28)11-18(16)36(35-21)12-14-4-2-3-5-17(14)29/h2-11H,12H2,1H3,(H,37,38)(H3,30,32,33,34,39).
What are the key properties of 2-[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-4-carboxylic acid?
2-[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-4-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 2-[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-4-carboxylic acid is sourced from PubChem (CID 129243064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).