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

C30H25FN6O3 — CID 129243043

IUPAC3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccc(F)cc4)c4ccccc34)nc(N)c21
InChIInChI=1S/C30H25FN6O3/c1-30(19-11-6-17(7-12-19)10-15-23(38)39)24-26(32)33-28(34-27(24)35-29(30)40)25-21-4-2-3-5-22(21)37(36-25)16-18-8-13-20(31)14-9-18/h2-9,11-14H,10,15-16H2,1H3,(H,38,39)(H3,32,33,34,35,40)/t30-/m0/s1
InChIKeyFKUNHWMRGJFPFT-PMERELPUSA-N
MW536.57 g/mol
LogP4.54
Rot. Bonds7

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

3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129243043) has the molecular formula C30H25FN6O3 and a molecular weight of 536.57 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129243043
Molecular FormulaC30H25FN6O3
Molecular Weight536.57 g/mol
Exact Mass536.20
IUPAC Name3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccc(F)cc4)c4ccccc34)nc(N)c21
InChIInChI=1S/C30H25FN6O3/c1-30(19-11-6-17(7-12-19)10-15-23(38)39)24-26(32)33-28(34-27(24)35-29(30)40)25-21-4-2-3-5-22(21)37(36-25)16-18-8-13-20(31)14-9-18/h2-9,11-14H,10,15-16H2,1H3,(H,38,39)(H3,32,33,34,35,40)/t30-/m0/s1
InChIKeyFKUNHWMRGJFPFT-PMERELPUSA-N
XLogP4.54
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129243043) is 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is C[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccc(F)cc4)c4ccccc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is FKUNHWMRGJFPFT-PMERELPUSA-N. The full InChI is InChI=1S/C30H25FN6O3/c1-30(19-11-6-17(7-12-19)10-15-23(38)39)24-26(32)33-28(34-27(24)35-29(30)40)25-21-4-2-3-5-22(21)37(36-25)16-18-8-13-20(31)14-9-18/h2-9,11-14H,10,15-16H2,1H3,(H,38,39)(H3,32,33,34,35,40)/t30-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 536.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-4-amino-2-[1-[(4-fluorophenyl)methyl]indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129243043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).