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

C32H35Cl2N6O3P — CID 177249712

IUPAC5-[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
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(C)(CP(C)(C)=O)C3)c(C#N)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H35Cl2N6O3P/c1-20(29-25(33)15-36-16-26(29)34)43-23-8-9-27-24(12-23)30(38-40(27)28-7-5-6-10-42-28)22-11-21(13-35)31(37-14-22)39-17-32(2,18-39)19-44(3,4)41/h8-9,11-12,14-16,20,28H,5-7,10,17-19H2,1-4H3/t20-,28?/m1/s1
InChIKeySNVUPKLRUDHULP-HFLPEKOISA-N
MW653.55 g/mol
LogP7.96
Rot. Bonds8

About 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

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 (PubChem CID 177249712) has the molecular formula C32H35Cl2N6O3P and a molecular weight of 653.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID177249712
Molecular FormulaC32H35Cl2N6O3P
Molecular Weight653.55 g/mol
Exact Mass652.19
IUPAC Name5-[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
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(C)(CP(C)(C)=O)C3)c(C#N)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
InChIInChI=1S/C32H35Cl2N6O3P/c1-20(29-25(33)15-36-16-26(29)34)43-23-8-9-27-24(12-23)30(38-40(27)28-7-5-6-10-42-28)22-11-21(13-35)31(37-14-22)39-17-32(2,18-39)19-44(3,4)41/h8-9,11-12,14-16,20,28H,5-7,10,17-19H2,1-4H3/t20-,28?/m1/s1
InChIKeySNVUPKLRUDHULP-HFLPEKOISA-N
XLogP7.96
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.55
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile
CID 177249718
3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 169101649
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-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
CID 170708726
3-(6-chloro-3-pyridinyl)-5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 156578188
CID 171408859
CID 171408859
6-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-fluoro-6-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole;5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[5-fluoro-6-[(2S,3R)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1-(oxan-2-yl)indazole
CID 176890257
[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-diethoxyphosphorylmethanol
CID 134593757
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
1-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-N-methylmethanimine
CID 170288490

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CC(C)(CP(C)(C)=O)C3)c(C#N)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.
What is the InChIKey of 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?
The InChIKey is SNVUPKLRUDHULP-HFLPEKOISA-N. The full InChI is InChI=1S/C32H35Cl2N6O3P/c1-20(29-25(33)15-36-16-26(29)34)43-23-8-9-27-24(12-23)30(38-40(27)28-7-5-6-10-42-28)22-11-21(13-35)31(37-14-22)39-17-32(2,18-39)19-44(3,4)41/h8-9,11-12,14-16,20,28H,5-7,10,17-19H2,1-4H3/t20-,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 653.55 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 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-(oxan-2-yl)indazol-3-yl]-2-[3-(dimethylphosphorylmethyl)-3-methylazetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 177249712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).