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

C24H23F2N3O3 — CID 168754446

IUPAC(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C[C@@H](F)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H23F2N3O3/c1-13-8-16(2-3-19(13)25)29-22-9-15-12-27-28-21(15)11-17(22)18(10-20(26)24(30)31)23(29)14-4-6-32-7-5-14/h2-3,8-9,11-12,14,20H,4-7,10H2,1H3,(H,27,28)(H,30,31)/t20-/m1/s1
InChIKeyPHHPCABCNPIBEN-HXUWFJFHSA-N
MW439.46 g/mol
LogP4.81
Rot. Bonds5

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

(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid (PubChem CID 168754446) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
PubChem CID168754446
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C[C@@H](F)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C24H23F2N3O3/c1-13-8-16(2-3-19(13)25)29-22-9-15-12-27-28-21(15)11-17(22)18(10-20(26)24(30)31)23(29)14-4-6-32-7-5-14/h2-3,8-9,11-12,14,20H,4-7,10H2,1H3,(H,27,28)(H,30,31)/t20-/m1/s1
InChIKeyPHHPCABCNPIBEN-HXUWFJFHSA-N
XLogP4.81
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The IUPAC name of (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) is (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid.
What is the SMILES notation for (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The canonical SMILES for (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is Cc1cc(-n2c(C3CCOCC3)c(C[C@@H](F)C(=O)O)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
The InChIKey is PHHPCABCNPIBEN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-13-8-16(2-3-19(13)25)29-22-9-15-12-27-28-21(15)11-17(22)18(10-20(26)24(30)31)23(29)14-4-6-32-7-5-14/h2-3,8-9,11-12,14,20H,4-7,10H2,1H3,(H,27,28)(H,30,31)/t20-/m1/s1.
What are the key properties of (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid?
(2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid has a molecular weight of 439.46 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-3-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propanoic acid is sourced from PubChem (CID 168754446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).