[2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol

C24H21FN4O2 — CID 155318522

IUPAC[2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol
SMILESCC(C)c1c(-c2cc(C(O)O)ccn2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2/c1-13(2)23-22(20-9-14(24(30)31)7-8-26-20)18-11-19-15(12-27-28-19)10-21(18)29(23)17-5-3-16(25)4-6-17/h3-13,24,30-31H,1-2H3,(H,27,28)
InChIKeyJJTXGZXIVOGWAR-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.81
Rot. Bonds4

About [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol

[2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol (PubChem CID 155318522) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol.

Molecular Properties

Compound Name[2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol
PubChem CID155318522
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name[2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol
SMILESCC(C)c1c(-c2cc(C(O)O)ccn2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2/c1-13(2)23-22(20-9-14(24(30)31)7-8-26-20)18-11-19-15(12-27-28-19)10-21(18)29(23)17-5-3-16(25)4-6-17/h3-13,24,30-31H,1-2H3,(H,27,28)
InChIKeyJJTXGZXIVOGWAR-UHFFFAOYSA-N
XLogP4.81
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol?
The IUPAC name of [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol (CID 155318522) is [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol.
What is the SMILES notation for [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol?
The canonical SMILES for [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol is CC(C)c1c(-c2cc(C(O)O)ccn2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol?
The InChIKey is JJTXGZXIVOGWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-13(2)23-22(20-9-14(24(30)31)7-8-26-20)18-11-19-15(12-27-28-19)10-21(18)29(23)17-5-3-16(25)4-6-17/h3-13,24,30-31H,1-2H3,(H,27,28).
What are the key properties of [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol?
[2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol has a molecular weight of 416.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-4-pyridinyl]methanediol is sourced from PubChem (CID 155318522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).