5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile

C28H29Cl2IN7O2P — CID 170708618

About 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 170708618) has the molecular formula C28H29Cl2IN7O2P and a molecular weight of 724.37 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 170708618
• Molecular Formula: C28H29Cl2IN7O2P
• Molecular Weight: 724.37 g/mol
• Exact Mass: 723.05
• IUPAC Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile
• SMILES: COc1cc2c(cc1O[C@H](C)c1c(Cl)cncc1Cl)c(-c1cnc(N3CC(C)(NC(C)C)C3)c(C#N)c1)nn2PI
• InChI: InChI=1S/C28H29Cl2IN7O2P/c1-15(2)35-28(4)13-37(14-28)27-17(9-32)6-18(10-34-27)26-19-7-24(23(39-5)8-22(19)38(36-26)41-31)40-16(3)25-20(29)11-33-12-21(25)30/h6-8,10-12,15-16,35,41H,13-14H2,1-5H3/t16-/m1/s1
• InChIKey: KCRLARLUHDORHN-MRXNPFEDSA-N
• XLogP: 7.19
• TPSA: 101.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.37
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile (CID 170708618) is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile is COc1cc2c(cc1O[C@H](C)c1c(Cl)cncc1Cl)c(-c1cnc(N3CC(C)(NC(C)C)C3)c(C#N)c1)nn2PI.

What is the InChIKey of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is KCRLARLUHDORHN-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H29Cl2IN7O2P/c1-15(2)35-28(4)13-37(14-28)27-17(9-32)6-18(10-34-27)26-19-7-24(23(39-5)8-22(19)38(36-26)41-31)40-16(3)25-20(29)11-33-12-21(25)30/h6-8,10-12,15-16,35,41H,13-14H2,1-5H3/t16-/m1/s1.

What are the key properties of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile?

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 724.37 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanyl-6-methoxyindazol-3-yl]-2-[3-methyl-3-(propan-2-ylamino)azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170708618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).