1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C22H13ClF4N4O — CID 24959089

IUPAC1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2c(Cl)nccc12)C(F)(F)F
InChIInChI=1S/C22H13ClF4N4O/c23-20-19-16(7-8-28-20)17(11-29-19)21(32,22(25,26)27)13-1-6-18-12(9-13)10-30-31(18)15-4-2-14(24)3-5-15/h1-11,29,32H
InChIKeyDVNPQRWOEFQUFY-UHFFFAOYSA-N
MW460.82 g/mol
LogP5.49
Rot. Bonds3

About 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 24959089) has the molecular formula C22H13ClF4N4O and a molecular weight of 460.82 g/mol. Its IUPAC name is 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID24959089
Molecular FormulaC22H13ClF4N4O
Molecular Weight460.82 g/mol
Exact Mass460.07
IUPAC Name1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2c(Cl)nccc12)C(F)(F)F
InChIInChI=1S/C22H13ClF4N4O/c23-20-19-16(7-8-28-20)17(11-29-19)21(32,22(25,26)27)13-1-6-18-12(9-13)10-30-31(18)15-4-2-14(24)3-5-15/h1-11,29,32H
InChIKeyDVNPQRWOEFQUFY-UHFFFAOYSA-N
XLogP5.49
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.82
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 24959089) is 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is OC(c1ccc2c(cnn2-c2ccc(F)cc2)c1)(c1c[nH]c2c(Cl)nccc12)C(F)(F)F.
What is the InChIKey of 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is DVNPQRWOEFQUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N4O/c23-20-19-16(7-8-28-20)17(11-29-19)21(32,22(25,26)27)13-1-6-18-12(9-13)10-30-31(18)15-4-2-14(24)3-5-15/h1-11,29,32H.
What are the key properties of 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 460.82 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 24959089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).