5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile

C33H37Cl2N6O4P — CID 177249718

IUPAC5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1O[C@H](C)c1c(Cl)cncc1Cl)c(-c1cnc(N3CC(C)(CP(C)(C)=O)C3)c(C#N)c1)nn2C1CCCCO1
InChIInChI=1S/C33H37Cl2N6O4P/c1-20(30-24(34)15-37-16-25(30)35)45-28-11-23-26(12-27(28)43-3)41(29-8-6-7-9-44-29)39-31(23)22-10-21(13-36)32(38-14-22)40-17-33(2,18-40)19-46(4,5)42/h10-12,14-16,20,29H,6-9,17-19H2,1-5H3/t20-,29?/m1/s1
InChIKeyJRUNMYLSJPGZIK-CUXXENAFSA-N
MW683.58 g/mol
LogP7.97
Rot. Bonds9

About 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 177249718) has the molecular formula C33H37Cl2N6O4P and a molecular weight of 683.58 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
PubChem CID177249718
Molecular FormulaC33H37Cl2N6O4P
Molecular Weight683.58 g/mol
Exact Mass682.20
IUPAC Name5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1O[C@H](C)c1c(Cl)cncc1Cl)c(-c1cnc(N3CC(C)(CP(C)(C)=O)C3)c(C#N)c1)nn2C1CCCCO1
InChIInChI=1S/C33H37Cl2N6O4P/c1-20(30-24(34)15-37-16-25(30)35)45-28-11-23-26(12-27(28)43-3)41(29-8-6-7-9-44-29)39-31(23)22-10-21(13-36)32(38-14-22)40-17-33(2,18-40)19-46(4,5)42/h10-12,14-16,20,29H,6-9,17-19H2,1-5H3/t20-,29?/m1/s1
InChIKeyJRUNMYLSJPGZIK-CUXXENAFSA-N
XLogP7.97
TPSA115.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.58
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 177249712
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
CID 170708726
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
5-[5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
CID 169101635
2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile
CID 170708646
3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 169101649
2-(azetidin-1-yl)-5-[6-chloro-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]pyridine-3-carbonitrile
CID 174222815
2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile
CID 170709177
3-(6-chloro-3-pyridinyl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 156565616
2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol
CID 170708748
methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate
CID 135298188
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]-2-[(2R)-2-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 171408949

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile (CID 177249718) is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile is COc1cc2c(cc1O[C@H](C)c1c(Cl)cncc1Cl)c(-c1cnc(N3CC(C)(CP(C)(C)=O)C3)c(C#N)c1)nn2C1CCCCO1.
What is the InChIKey of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JRUNMYLSJPGZIK-CUXXENAFSA-N. The full InChI is InChI=1S/C33H37Cl2N6O4P/c1-20(30-24(34)15-37-16-25(30)35)45-28-11-23-26(12-27(28)43-3)41(29-8-6-7-9-44-29)39-31(23)22-10-21(13-36)32(38-14-22)40-17-33(2,18-40)19-46(4,5)42/h10-12,14-16,20,29H,6-9,17-19H2,1-5H3/t20-,29?/m1/s1.
What are the key properties of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile?
5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 683.58 g/mol, XLogP of 7.97, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 177249718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).