(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid

C21H18FN3O2 — CID 146486331

IUPAC(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid
SMILES[2H]c1c([2H])c(-n2c(C(C)C)c(/C=C/C(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F
InChIInChI=1S/C21H18FN3O2/c1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-12H,1-2H3,(H,23,24)(H,26,27)/b8-7+/i3D,4D,5D,6D
InChIKeyMIHHIFDWOAOQHX-PYTYSWDNSA-N
MW367.42 g/mol
LogP4.87
Rot. Bonds4

About (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid

(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid (PubChem CID 146486331) has the molecular formula C21H18FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid
PubChem CID146486331
Molecular FormulaC21H18FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Name(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid
SMILES[2H]c1c([2H])c(-n2c(C(C)C)c(/C=C/C(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F
InChIInChI=1S/C21H18FN3O2/c1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-12H,1-2H3,(H,23,24)(H,26,27)/b8-7+/i3D,4D,5D,6D
InChIKeyMIHHIFDWOAOQHX-PYTYSWDNSA-N
XLogP4.87
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146522245
(E)-3-[5-(benzenesulfonyl)-1-(4-fluorophenyl)-2-propan-2-ylpyrrolo[2,3-f]indol-3-yl]prop-2-enoic acid
CID 146486277
3-[7-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[3,2-f]indazol-5-yl]propanoic acid
CID 146486304
3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methylbenzoic acid
CID 162091667
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155318021
(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
CID 156877388
6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-5-methoxypyridine-3-carboxylic acid
CID 155317805
4-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 166558767
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-6-carboxylic acid
CID 155318037
(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-[5-(2-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285092

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid (CID 146486331) is (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid is [2H]c1c([2H])c(-n2c(C(C)C)c(/C=C/C(=O)O)c3cc4[nH]ncc4cc32)c([2H])c([2H])c1F.
What is the InChIKey of (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid?
The InChIKey is MIHHIFDWOAOQHX-PYTYSWDNSA-N. The full InChI is InChI=1S/C21H18FN3O2/c1-12(2)21-16(7-8-20(26)27)17-10-18-13(11-23-24-18)9-19(17)25(21)15-5-3-14(22)4-6-15/h3-12H,1-2H3,(H,23,24)(H,26,27)/b8-7+/i3D,4D,5D,6D.
What are the key properties of (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid?
(E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid has a molecular weight of 367.42 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-propan-2-yl-5-(2,3,5,6-tetradeuterio-4-fluorophenyl)-1H-pyrrolo[2,3-f]indazol-7-yl]prop-2-enoic acid is sourced from PubChem (CID 146486331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).