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

C25H22Cl2N6O2 — CID 171408998

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

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile (PubChem CID 171408998) has the molecular formula C25H22Cl2N6O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 171408998
• Molecular Formula: C25H22Cl2N6O2
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.12
• IUPAC Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile
• SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCC(O)CC4)c(C#N)c3)c2c1)c1c(Cl)cncc1Cl
• InChI: 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)/t14-/m1/s1
• InChIKey: AVKQAQABIOQCSE-CQSZACIVSA-N
• XLogP: 5.30
• TPSA: 110.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile (CID 171408998) is 5-[5-[(1R)-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-[(1R)-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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile is C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCC(O)CC4)c(C#N)c3)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile?

The InChIKey is AVKQAQABIOQCSE-CQSZACIVSA-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)/t14-/m1/s1.

What are the key properties of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile?

5-[5-[(1R)-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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(4-hydroxypiperidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 171408998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).