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

C31H27FN6O3 — CID 129242679

IUPAC3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESCc1ccc2c(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3ccc(CCC(=O)O)cc3)nn(Cc3ccccc3F)c2c1
InChIInChI=1S/C31H27FN6O3/c1-17-7-13-21-23(15-17)38(16-19-5-3-4-6-22(19)32)37-26(21)29-34-27(33)25-28(35-29)36-30(41)31(25,2)20-11-8-18(9-12-20)10-14-24(39)40/h3-9,11-13,15H,10,14,16H2,1-2H3,(H,39,40)(H3,33,34,35,36,41)/t31-/m0/s1
InChIKeyWQXZRQJBCPDXCZ-HKBQPEDESA-N
MW550.59 g/mol
LogP4.85
Rot. Bonds7

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

3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242679) has the molecular formula C31H27FN6O3 and a molecular weight of 550.59 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-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-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129242679
Molecular FormulaC31H27FN6O3
Molecular Weight550.59 g/mol
Exact Mass550.21
IUPAC Name3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESCc1ccc2c(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3ccc(CCC(=O)O)cc3)nn(Cc3ccccc3F)c2c1
InChIInChI=1S/C31H27FN6O3/c1-17-7-13-21-23(15-17)38(16-19-5-3-4-6-22(19)32)37-26(21)29-34-27(33)25-28(35-29)36-30(41)31(25,2)20-11-8-18(9-12-20)10-14-24(39)40/h3-9,11-13,15H,10,14,16H2,1-2H3,(H,39,40)(H3,33,34,35,36,41)/t31-/m0/s1
InChIKeyWQXZRQJBCPDXCZ-HKBQPEDESA-N
XLogP4.85
TPSA136.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-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-[(2-fluorophenyl)methyl]-6-methylindazol-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-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242679) is 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-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-[(2-fluorophenyl)methyl]-6-methylindazol-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-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is Cc1ccc2c(-c3nc(N)c4c(n3)NC(=O)[C@@]4(C)c3ccc(CCC(=O)O)cc3)nn(Cc3ccccc3F)c2c1.
What is the InChIKey of 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is WQXZRQJBCPDXCZ-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27FN6O3/c1-17-7-13-21-23(15-17)38(16-19-5-3-4-6-22(19)32)37-26(21)29-34-27(33)25-28(35-29)36-30(41)31(25,2)20-11-8-18(9-12-20)10-14-24(39)40/h3-9,11-13,15H,10,14,16H2,1-2H3,(H,39,40)(H3,33,34,35,36,41)/t31-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 550.59 g/mol, XLogP of 4.85, 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-[(2-fluorophenyl)methyl]-6-methylindazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129242679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).