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

C28H20ClFN6O3 — CID 129243322

IUPAC3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C28H20ClFN6O3/c1-28(16-7-4-6-14(11-16)26(37)38)21-23(31)32-25(33-24(21)34-27(28)39)22-18-10-9-17(29)12-20(18)36(35-22)13-15-5-2-3-8-19(15)30/h2-12H,13H2,1H3,(H,37,38)(H3,31,32,33,34,39)
InChIKeyYSKBIAASWSSGAK-UHFFFAOYSA-N
MW542.96 g/mol
LogP4.87
Rot. Bonds5

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

3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (PubChem CID 129243322) has the molecular formula C28H20ClFN6O3 and a molecular weight of 542.96 g/mol. Its IUPAC name is 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
PubChem CID129243322
Molecular FormulaC28H20ClFN6O3
Molecular Weight542.96 g/mol
Exact Mass542.13
IUPAC Name3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C28H20ClFN6O3/c1-28(16-7-4-6-14(11-16)26(37)38)21-23(31)32-25(33-24(21)34-27(28)39)22-18-10-9-17(29)12-20(18)36(35-22)13-15-5-2-3-8-19(15)30/h2-12H,13H2,1H3,(H,37,38)(H3,31,32,33,34,39)
InChIKeyYSKBIAASWSSGAK-UHFFFAOYSA-N
XLogP4.87
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.96
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 129242560
CID 129242560
CID 122473159
CID 122473159
CID 129242477
CID 129242477
CID 129242514
CID 129242514
CID 129242533
CID 129242533
CID 129242607
CID 129242607
CID 129242614
CID 129242614
CID 129242638
CID 129242638
CID 129242640
CID 129242640
CID 129242668
CID 129242668
CID 129242678
CID 129242678
CID 129242679
CID 129242679

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid (CID 129243322) is 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is CC1(c2cccc(C(=O)O)c2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
The InChIKey is YSKBIAASWSSGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN6O3/c1-28(16-7-4-6-14(11-16)26(37)38)21-23(31)32-25(33-24(21)34-27(28)39)22-18-10-9-17(29)12-20(18)36(35-22)13-15-5-2-3-8-19(15)30/h2-12H,13H2,1H3,(H,37,38)(H3,31,32,33,34,39).
What are the key properties of 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid?
3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid has a molecular weight of 542.96 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 129243322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).