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

C28H27Cl2N7O — CID 170708822

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

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile (PubChem CID 170708822) has the molecular formula C28H27Cl2N7O and a molecular weight of 548.48 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile
• PubChem CID: 170708822
• Molecular Formula: C28H27Cl2N7O
• Molecular Weight: 548.48 g/mol
• Exact Mass: 547.17
• IUPAC Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile
• SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(N5CCCC5)C4)c(C#N)c3)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C28H27Cl2N7O/c1-17(25-22(29)13-32-14-23(25)30)38-20-5-6-24-21(10-20)26(35-34-24)19-9-18(11-31)27(33-12-19)36-15-28(2,16-36)37-7-3-4-8-37/h5-6,9-10,12-14,17H,3-4,7-8,15-16H2,1-2H3,(H,34,35)/t17-/m1/s1
• InChIKey: FAOAZRUXYKUGHX-QGZVFWFLSA-N
• XLogP: 6.01
• TPSA: 93.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile (CID 170708822) is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile is C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(N5CCCC5)C4)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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile?

The InChIKey is FAOAZRUXYKUGHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H27Cl2N7O/c1-17(25-22(29)13-32-14-23(25)30)38-20-5-6-24-21(10-20)26(35-34-24)19-9-18(11-31)27(33-12-19)36-15-28(2,16-36)37-7-3-4-8-37/h5-6,9-10,12-14,17H,3-4,7-8,15-16H2,1-2H3,(H,34,35)/t17-/m1/s1.

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

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile has a molecular weight of 548.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 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-(3-methyl-3-pyrrolidin-1-ylazetidin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 170708822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).