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

C22H21F2N3O2 — CID 166782505

IUPAC(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(C[C@H](F)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C22H21F2N3O2/c1-11(2)21-16(8-18(24)22(28)29)15-9-19-13(10-25-26-19)7-20(15)27(21)14-4-5-17(23)12(3)6-14/h4-7,9-11,18H,8H2,1-3H3,(H,25,26)(H,28,29)/t18-/m0/s1
InChIKeyBUMIVZWLQNZCLD-SFHVURJKSA-N
MW397.43 g/mol
LogP5.04
Rot. Bonds5

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

(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 166782505) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID166782505
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C(C)C)c(C[C@H](F)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C22H21F2N3O2/c1-11(2)21-16(8-18(24)22(28)29)15-9-19-13(10-25-26-19)7-20(15)27(21)14-4-5-17(23)12(3)6-14/h4-7,9-11,18H,8H2,1-3H3,(H,25,26)(H,28,29)/t18-/m0/s1
InChIKeyBUMIVZWLQNZCLD-SFHVURJKSA-N
XLogP5.04
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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)-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-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid
CID 166782427
(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
3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid
CID 146486304
3-[5-(4-fluoro-3-methylphenyl)-1-methyl-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]propanoic acid
CID 146486351
(E)-1-[(3R)-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclopentyl]ethene-1,2-diol
CID 166782511
3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]propanoic acid
CID 156877155
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 166558767
(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-[10-(4-fluoro-3-methylphenyl)-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-12-yl]propanoic acid
CID 168754741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (CID 166782505) is (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-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-propan-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-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is Cc1cc(-n2c(C(C)C)c(C[C@H](F)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is BUMIVZWLQNZCLD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-11(2)21-16(8-18(24)22(28)29)15-9-19-13(10-25-26-19)7-20(15)27(21)14-4-5-17(23)12(3)6-14/h4-7,9-11,18H,8H2,1-3H3,(H,25,26)(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
(2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 397.43 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 166782505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).