5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole

C25H24Cl2FN5O3S — CID 174223132

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1cc2c(-c3ccc(N4CC(C)(CS(C)(=O)=O)C4)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2FN5O3S/c1-14(23-17(26)9-29-10-18(23)27)36-21-6-16-20(7-19(21)28)31-32-24(16)15-4-5-22(30-8-15)33-11-25(2,12-33)13-37(3,34)35/h4-10,14H,11-13H2,1-3H3,(H,31,32)/t14-/m1/s1
InChIKeyWEAACZOORDSKAG-CQSZACIVSA-N
MW564.47 g/mol
LogP5.48
Rot. Bonds7

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole (PubChem CID 174223132) has the molecular formula C25H24Cl2FN5O3S and a molecular weight of 564.47 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole
PubChem CID174223132
Molecular FormulaC25H24Cl2FN5O3S
Molecular Weight564.47 g/mol
Exact Mass563.10
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole
SMILESC[C@@H](Oc1cc2c(-c3ccc(N4CC(C)(CS(C)(=O)=O)C4)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2FN5O3S/c1-14(23-17(26)9-29-10-18(23)27)36-21-6-16-20(7-19(21)28)31-32-24(16)15-4-5-22(30-8-15)33-11-25(2,12-33)13-37(3,34)35/h4-10,14H,11-13H2,1-3H3,(H,31,32)/t14-/m1/s1
InChIKeyWEAACZOORDSKAG-CQSZACIVSA-N
XLogP5.48
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole (CID 174223132) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole is C[C@@H](Oc1cc2c(-c3ccc(N4CC(C)(CS(C)(=O)=O)C4)nc3)n[nH]c2cc1F)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
The InChIKey is WEAACZOORDSKAG-CQSZACIVSA-N. The full InChI is InChI=1S/C25H24Cl2FN5O3S/c1-14(23-17(26)9-29-10-18(23)27)36-21-6-16-20(7-19(21)28)31-32-24(16)15-4-5-22(30-8-15)33-11-25(2,12-33)13-37(3,34)35/h4-10,14H,11-13H2,1-3H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-3-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole has a molecular weight of 564.47 g/mol, XLogP of 5.48, 7 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-[6-[3-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 174223132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).