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

C25H22Cl2N6O2 — CID 174223047

IUPAC5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CCC(O)CC4)c(C#N)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H22Cl2N6O2/c1-14(23-20(26)12-29-13-21(23)27)35-18-2-3-22-19(9-18)24(32-31-22)16-8-15(10-28)25(30-11-16)33-6-4-17(34)5-7-33/h2-3,8-9,11-14,17,34H,4-7H2,1H3,(H,31,32)
InChIKeyAVKQAQABIOQCSE-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.30
Rot. Bonds5

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

5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile (PubChem CID 174223047) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile
PubChem CID174223047
Molecular FormulaC25H22Cl2N6O2
Molecular Weight509.40 g/mol
Exact Mass508.12
IUPAC Name5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile
SMILESCC(Oc1ccc2[nH]nc(-c3cnc(N4CCC(O)CC4)c(C#N)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H22Cl2N6O2/c1-14(23-20(26)12-29-13-21(23)27)35-18-2-3-22-19(9-18)24(32-31-22)16-8-15(10-28)25(30-11-16)33-6-4-17(34)5-7-33/h2-3,8-9,11-14,17,34H,4-7H2,1H3,(H,31,32)
InChIKeyAVKQAQABIOQCSE-UHFFFAOYSA-N
XLogP5.30
TPSA110.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile (CID 174223047) is 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile is CC(Oc1ccc2[nH]nc(-c3cnc(N4CCC(O)CC4)c(C#N)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile?
The InChIKey is AVKQAQABIOQCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O2/c1-14(23-20(26)12-29-13-21(23)27)35-18-2-3-22-19(9-18)24(32-31-22)16-8-15(10-28)25(30-11-16)33-6-4-17(34)5-7-33/h2-3,8-9,11-14,17,34H,4-7H2,1H3,(H,31,32).
What are the key properties of 5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile?
5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 509.40 g/mol, XLogP of 5.30, 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-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 174223047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).