(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

C24H25F2N3O3 — CID 166782336

IUPAC(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCOCC(C)(C)c1c(C[C@H](F)C(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C24H25F2N3O3/c1-13-7-15(5-6-18(13)25)29-21-8-14-11-27-28-20(14)10-16(21)17(9-19(26)23(30)31)22(29)24(2,3)12-32-4/h5-8,10-11,19H,9,12H2,1-4H3,(H,27,28)(H,30,31)/t19-/m0/s1
InChIKeyRHOPYTWFIQPLKJ-IBGZPJMESA-N
MW441.48 g/mol
LogP4.84
Rot. Bonds7

About (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid

(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 166782336) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID166782336
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCOCC(C)(C)c1c(C[C@H](F)C(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1
InChIInChI=1S/C24H25F2N3O3/c1-13-7-15(5-6-18(13)25)29-21-8-14-11-27-28-20(14)10-16(21)17(9-19(26)23(30)31)22(29)24(2,3)12-32-4/h5-8,10-11,19H,9,12H2,1-4H3,(H,27,28)(H,30,31)/t19-/m0/s1
InChIKeyRHOPYTWFIQPLKJ-IBGZPJMESA-N
XLogP4.84
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 166782336) is (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is COCC(C)(C)c1c(C[C@H](F)C(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is RHOPYTWFIQPLKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-13-7-15(5-6-18(13)25)29-21-8-14-11-27-28-20(14)10-16(21)17(9-19(26)23(30)31)22(29)24(2,3)12-32-4/h5-8,10-11,19H,9,12H2,1-4H3,(H,27,28)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 166782336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).