1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol

C23H19F4N3O2 — CID 68813806

IUPAC1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol
SMILESC=CCC(O)c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c[nH]1
InChIInChI=1S/C23H19F4N3O2/c1-2-3-21(31)19-11-16(13-28-19)22(32,23(25,26)27)15-4-9-20-14(10-15)12-29-30(20)18-7-5-17(24)6-8-18/h2,4-13,21,28,31-32H,1,3H2
InChIKeyVDRKWWMMXLOIAP-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.90
Rot. Bonds6

About 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol

1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol (PubChem CID 68813806) has the molecular formula C23H19F4N3O2 and a molecular weight of 445.42 g/mol. Its IUPAC name is 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol
PubChem CID68813806
Molecular FormulaC23H19F4N3O2
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol
SMILESC=CCC(O)c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c[nH]1
InChIInChI=1S/C23H19F4N3O2/c1-2-3-21(31)19-11-16(13-28-19)22(32,23(25,26)27)15-4-9-20-14(10-15)12-29-30(20)18-7-5-17(24)6-8-18/h2,4-13,21,28,31-32H,1,3H2
InChIKeyVDRKWWMMXLOIAP-UHFFFAOYSA-N
XLogP4.90
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol?
The IUPAC name of 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol (CID 68813806) is 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol?
The canonical SMILES for 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol is C=CCC(O)c1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c[nH]1.
What is the InChIKey of 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol?
The InChIKey is VDRKWWMMXLOIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O2/c1-2-3-21(31)19-11-16(13-28-19)22(32,23(25,26)27)15-4-9-20-14(10-15)12-29-30(20)18-7-5-17(24)6-8-18/h2,4-13,21,28,31-32H,1,3H2.
What are the key properties of 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol?
1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol has a molecular weight of 445.42 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrol-2-yl]but-3-en-1-ol is sourced from PubChem (CID 68813806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).