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

C29H23ClFN7O3 — CID 129243326

IUPAC3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid
SMILESCC1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C29H23ClFN7O3/c1-29(21-10-6-15(13-33-21)7-11-22(39)40)23-25(32)34-27(35-26(23)36-28(29)41)24-18-9-8-17(30)12-20(18)38(37-24)14-16-4-2-3-5-19(16)31/h2-6,8-10,12-13H,7,11,14H2,1H3,(H,39,40)(H3,32,34,35,36,41)
InChIKeyAQCYAIXTFKLCSW-UHFFFAOYSA-N
MW572.00 g/mol
LogP4.59
Rot. Bonds7

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

3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid (PubChem CID 129243326) has the molecular formula C29H23ClFN7O3 and a molecular weight of 572.00 g/mol. Its IUPAC name is 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid
PubChem CID129243326
Molecular FormulaC29H23ClFN7O3
Molecular Weight572.00 g/mol
Exact Mass571.15
IUPAC Name3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid
SMILESCC1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21
InChIInChI=1S/C29H23ClFN7O3/c1-29(21-10-6-15(13-33-21)7-11-22(39)40)23-25(32)34-27(35-26(23)36-28(29)41)24-18-9-8-17(30)12-20(18)38(37-24)14-16-4-2-3-5-19(16)31/h2-6,8-10,12-13H,7,11,14H2,1H3,(H,39,40)(H3,32,34,35,36,41)
InChIKeyAQCYAIXTFKLCSW-UHFFFAOYSA-N
XLogP4.59
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.00
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid (CID 129243326) is 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid is CC1(c2ccc(CCC(=O)O)cn2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4cc(Cl)ccc34)nc(N)c21.
What is the InChIKey of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid?
The InChIKey is AQCYAIXTFKLCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN7O3/c1-29(21-10-6-15(13-33-21)7-11-22(39)40)23-25(32)34-27(35-26(23)36-28(29)41)24-18-9-8-17(30)12-20(18)38(37-24)14-16-4-2-3-5-19(16)31/h2-6,8-10,12-13H,7,11,14H2,1H3,(H,39,40)(H3,32,34,35,36,41).
What are the key properties of 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid?
3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid has a molecular weight of 572.00 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 129243326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).