2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C26H21F3IN5O — CID 176730864

IUPAC2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN(Cc1c[nH]c2ccc(F)cc12)c1ccc(I)cc1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H21F3IN5O/c27-18-2-8-25-22(9-18)17(11-32-25)12-34(21-5-3-20(30)4-6-21)13-26(36,14-35-16-31-15-33-35)23-7-1-19(28)10-24(23)29/h1-11,15-16,32,36H,12-14H2
InChIKeyHQHSVXZWKFFMLP-UHFFFAOYSA-N
MW603.39 g/mol
LogP5.38
Rot. Bonds8

About 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 176730864) has the molecular formula C26H21F3IN5O and a molecular weight of 603.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID176730864
Molecular FormulaC26H21F3IN5O
Molecular Weight603.39 g/mol
Exact Mass603.07
IUPAC Name2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESOC(CN(Cc1c[nH]c2ccc(F)cc12)c1ccc(I)cc1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C26H21F3IN5O/c27-18-2-8-25-22(9-18)17(11-32-25)12-34(21-5-3-20(30)4-6-21)13-26(36,14-35-16-31-15-33-35)23-7-1-19(28)10-24(23)29/h1-11,15-16,32,36H,12-14H2
InChIKeyHQHSVXZWKFFMLP-UHFFFAOYSA-N
XLogP5.38
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.39
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 176730864) is 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol is OC(CN(Cc1c[nH]c2ccc(F)cc12)c1ccc(I)cc1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is HQHSVXZWKFFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3IN5O/c27-18-2-8-25-22(9-18)17(11-32-25)12-34(21-5-3-20(30)4-6-21)13-26(36,14-35-16-31-15-33-35)23-7-1-19(28)10-24(23)29/h1-11,15-16,32,36H,12-14H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 603.39 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[N-[(5-fluoro-1H-indol-3-yl)methyl]-4-iodoanilino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 176730864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).