5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile

C24H19Cl2FN6O2 — CID 174223233

IUPAC5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CC[C@@H](O)C4)c(C#N)c3)c2c1)c1c(Cl)cnc(F)c1Cl
InChIInChI=1S/C24H19Cl2FN6O2/c1-12(20-18(25)10-29-23(27)21(20)26)35-16-2-3-19-17(7-16)22(32-31-19)14-6-13(8-28)24(30-9-14)33-5-4-15(34)11-33/h2-3,6-7,9-10,12,15,34H,4-5,11H2,1H3,(H,31,32)/t12?,15-/m1/s1
InChIKeyNBBBLJWVJDGPOP-WPZCJLIBSA-N
MW513.36 g/mol
LogP5.05
Rot. Bonds5

About 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile

5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 174223233) has the molecular formula C24H19Cl2FN6O2 and a molecular weight of 513.36 g/mol. Its IUPAC name is 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID174223233
Molecular FormulaC24H19Cl2FN6O2
Molecular Weight513.36 g/mol
Exact Mass512.09
IUPAC Name5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CC[C@@H](O)C4)c(C#N)c3)c2c1)c1c(Cl)cnc(F)c1Cl
InChIInChI=1S/C24H19Cl2FN6O2/c1-12(20-18(25)10-29-23(27)21(20)26)35-16-2-3-19-17(7-16)22(32-31-19)14-6-13(8-28)24(30-9-14)33-5-4-15(34)11-33/h2-3,6-7,9-10,12,15,34H,4-5,11H2,1H3,(H,31,32)/t12?,15-/m1/s1
InChIKeyNBBBLJWVJDGPOP-WPZCJLIBSA-N
XLogP5.05
TPSA110.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.36
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile (CID 174223233) is 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile is CC(Oc1ccc2[nH]nc(-c3cnc(N4CC[C@@H](O)C4)c(C#N)c3)c2c1)c1c(Cl)cnc(F)c1Cl.
What is the InChIKey of 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NBBBLJWVJDGPOP-WPZCJLIBSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O2/c1-12(20-18(25)10-29-23(27)21(20)26)35-16-2-3-19-17(7-16)22(32-31-19)14-6-13(8-28)24(30-9-14)33-5-4-15(34)11-33/h2-3,6-7,9-10,12,15,34H,4-5,11H2,1H3,(H,31,32)/t12?,15-/m1/s1.
What are the key properties of 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?
5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 513.36 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 174223233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).