(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid

C23H18F4N4O2 — CID 168754447

IUPAC(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
SMILESCC(C)(CC#N)c1c(C[C@H](F)C(=O)O)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H18F4N4O2/c1-23(2,5-6-28)21-13(9-16(26)22(32)33)18-17(7-11-10-29-30-20(11)19(18)27)31(21)12-3-4-14(24)15(25)8-12/h3-4,7-8,10,16H,5,9H2,1-2H3,(H,29,30)(H,32,33)/t16-/m0/s1
InChIKeyJEGPBEXKIKUHBT-INIZCTEOSA-N
MW458.42 g/mol
LogP5.08
Rot. Bonds6

About (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid

(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid (PubChem CID 168754447) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
PubChem CID168754447
Molecular FormulaC23H18F4N4O2
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
SMILESCC(C)(CC#N)c1c(C[C@H](F)C(=O)O)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H18F4N4O2/c1-23(2,5-6-28)21-13(9-16(26)22(32)33)18-17(7-11-10-29-30-20(11)19(18)27)31(21)12-3-4-14(24)15(25)8-12/h3-4,7-8,10,16H,5,9H2,1-2H3,(H,29,30)(H,32,33)/t16-/m0/s1
InChIKeyJEGPBEXKIKUHBT-INIZCTEOSA-N
XLogP5.08
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
The IUPAC name of (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid (CID 168754447) is (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid.
What is the SMILES notation for (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
The canonical SMILES for (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid is CC(C)(CC#N)c1c(C[C@H](F)C(=O)O)c2c(F)c3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
The InChIKey is JEGPBEXKIKUHBT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c1-23(2,5-6-28)21-13(9-16(26)22(32)33)18-17(7-11-10-29-30-20(11)19(18)27)31(21)12-3-4-14(24)15(25)8-12/h3-4,7-8,10,16H,5,9H2,1-2H3,(H,29,30)(H,32,33)/t16-/m0/s1.
What are the key properties of (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
(2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid has a molecular weight of 458.42 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-8-fluoro-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid is sourced from PubChem (CID 168754447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).