5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

C25H22Cl2F2N6O3S — CID 171408914

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1cc2c(-c3cnc(N4CC5(C4)CN(S(C)(=O)=O)C5)c(F)c3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H22Cl2F2N6O3S/c1-13(22-16(26)7-30-8-17(22)27)38-21-4-15-20(5-18(21)28)32-33-23(15)14-3-19(29)24(31-6-14)34-9-25(10-34)11-35(12-25)39(2,36)37/h3-8,13H,9-12H2,1-2H3,(H,32,33)/t13-/m1/s1
InChIKeyGNQPKYFPIOEBAR-CYBMUJFWSA-N
MW595.46 g/mol
LogP4.83
Rot. Bonds6

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (PubChem CID 171408914) has the molecular formula C25H22Cl2F2N6O3S and a molecular weight of 595.46 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
PubChem CID171408914
Molecular FormulaC25H22Cl2F2N6O3S
Molecular Weight595.46 g/mol
Exact Mass594.08
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1cc2c(-c3cnc(N4CC5(C4)CN(S(C)(=O)=O)C5)c(F)c3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H22Cl2F2N6O3S/c1-13(22-16(26)7-30-8-17(22)27)38-21-4-15-20(5-18(21)28)32-33-23(15)14-3-19(29)24(31-6-14)34-9-25(10-34)11-35(12-25)39(2,36)37/h3-8,13H,9-12H2,1-2H3,(H,32,33)/t13-/m1/s1
InChIKeyGNQPKYFPIOEBAR-CYBMUJFWSA-N
XLogP4.83
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole (CID 171408914) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is C[C@@H](Oc1cc2c(-c3cnc(N4CC5(C4)CN(S(C)(=O)=O)C5)c(F)c3)n[nH]c2cc1F)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is GNQPKYFPIOEBAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H22Cl2F2N6O3S/c1-13(22-16(26)7-30-8-17(22)27)38-21-4-15-20(5-18(21)28)32-33-23(15)14-3-19(29)24(31-6-14)34-9-25(10-34)11-35(12-25)39(2,36)37/h3-8,13H,9-12H2,1-2H3,(H,32,33)/t13-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 595.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[5-fluoro-6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 171408914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).