1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine

C26H28Cl2FN6O2P — CID 170708936

IUPAC1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(NCP(C)(C)=O)C4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H28Cl2FN6O2P/c1-15(23-19(27)10-30-11-20(23)28)37-17-5-6-22-18(8-17)24(34-33-22)16-7-21(29)25(31-9-16)35-12-26(2,13-35)32-14-38(3,4)36/h5-11,15,32H,12-14H2,1-4H3,(H,33,34)/t15-/m1/s1
InChIKeyUBFVBRSANXOEQL-OAHLLOKOSA-N
MW577.43 g/mol
LogP6.35
Rot. Bonds8

About 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine

1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine (PubChem CID 170708936) has the molecular formula C26H28Cl2FN6O2P and a molecular weight of 577.43 g/mol. Its IUPAC name is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine.

Molecular Properties

Compound Name1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine
PubChem CID170708936
Molecular FormulaC26H28Cl2FN6O2P
Molecular Weight577.43 g/mol
Exact Mass576.14
IUPAC Name1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(NCP(C)(C)=O)C4)c(F)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H28Cl2FN6O2P/c1-15(23-19(27)10-30-11-20(23)28)37-17-5-6-22-18(8-17)24(34-33-22)16-7-21(29)25(31-9-16)35-12-26(2,13-35)32-14-38(3,4)36/h5-11,15,32H,12-14H2,1-4H3,(H,33,34)/t15-/m1/s1
InChIKeyUBFVBRSANXOEQL-OAHLLOKOSA-N
XLogP6.35
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.43
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine?
The IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine (CID 170708936) is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine.
What is the SMILES notation for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine?
The canonical SMILES for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine is C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC(C)(NCP(C)(C)=O)C4)c(F)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine?
The InChIKey is UBFVBRSANXOEQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28Cl2FN6O2P/c1-15(23-19(27)10-30-11-20(23)28)37-17-5-6-22-18(8-17)24(34-33-22)16-7-21(29)25(31-9-16)35-12-26(2,13-35)32-14-38(3,4)36/h5-11,15,32H,12-14H2,1-4H3,(H,33,34)/t15-/m1/s1.
What are the key properties of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine?
1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine has a molecular weight of 577.43 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-fluoro-2-pyridinyl]-N-(dimethylphosphorylmethyl)-3-methylazetidin-3-amine is sourced from PubChem (CID 170708936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).