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

C23H19F3N4O2 — CID 168754908

IUPAC(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
SMILESCC(C)(CC#N)c1c(C[C@@H](F)C(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H19F3N4O2/c1-23(2,5-6-27)21-15(9-18(26)22(31)32)14-10-19-12(11-28-29-19)7-20(14)30(21)13-3-4-16(24)17(25)8-13/h3-4,7-8,10-11,18H,5,9H2,1-2H3,(H,28,29)(H,31,32)/t18-/m1/s1
InChIKeyWLXKZROXIMDTGT-GOSISDBHSA-N
MW440.43 g/mol
LogP4.94
Rot. Bonds6

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

(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid (PubChem CID 168754908) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
PubChem CID168754908
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid
SMILESCC(C)(CC#N)c1c(C[C@@H](F)C(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1
InChIInChI=1S/C23H19F3N4O2/c1-23(2,5-6-27)21-15(9-18(26)22(31)32)14-10-19-12(11-28-29-19)7-20(14)30(21)13-3-4-16(24)17(25)8-13/h3-4,7-8,10-11,18H,5,9H2,1-2H3,(H,28,29)(H,31,32)/t18-/m1/s1
InChIKeyWLXKZROXIMDTGT-GOSISDBHSA-N
XLogP4.94
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid with MolForge

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Related Compounds

(2S)-3-[11-(1-cyano-2-methylpropan-2-yl)-10-(3,4-difluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-fluoropropanoic acid
CID 168754638
(2R)-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 168754857
(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
(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
(2R)-3-[11-(1-cyano-2-methylpropan-2-yl)-10-(4-fluoro-3-methylphenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]-2-fluoropropanoic acid
CID 168754494
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 166782505
4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-fluorocyclohexane-1-carboxylic acid
CID 168755079
(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 168754446
3-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782212
(2R,4R)-4-[6-(1-cyano-2-methylpropan-2-yl)-5-(4-fluoro-3-methylphenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methyloxolane-2-carboxylic acid
CID 168754669
3-[11-(1-cyano-2-methylpropan-2-yl)-10-(3,4-difluorophenyl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]cyclobutane-1-carboxylic acid
CID 168754642
3-[7-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-6-yl]-3-methylbutanenitrile
CID 155317984

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
The IUPAC name of (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid (CID 168754908) is (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid.
What is the SMILES notation for (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
The canonical SMILES for (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid is CC(C)(CC#N)c1c(C[C@@H](F)C(=O)O)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
The InChIKey is WLXKZROXIMDTGT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-23(2,5-6-27)21-15(9-18(26)22(31)32)14-10-19-12(11-28-29-19)7-20(14)30(21)13-3-4-16(24)17(25)8-13/h3-4,7-8,10-11,18H,5,9H2,1-2H3,(H,28,29)(H,31,32)/t18-/m1/s1.
What are the key properties of (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid?
(2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid has a molecular weight of 440.43 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-(1-cyano-2-methylpropan-2-yl)-5-(3,4-difluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-2-fluoropropanoic acid is sourced from PubChem (CID 168754908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).