5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole

C25H25Cl2N5O3S — CID 174223056

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3ccc(C4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N5O3S/c1-15(24-20(26)13-28-14-21(24)27)35-18-4-6-23-19(11-18)25(31-30-23)17-3-5-22(29-12-17)16-7-9-32(10-8-16)36(2,33)34/h3-6,11-16H,7-10H2,1-2H3,(H,30,31)
InChIKeyMPKJCQVFEZWQIG-UHFFFAOYSA-N
MW546.48 g/mol
LogP5.61
Rot. Bonds6

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole (PubChem CID 174223056) has the molecular formula C25H25Cl2N5O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole
PubChem CID174223056
Molecular FormulaC25H25Cl2N5O3S
Molecular Weight546.48 g/mol
Exact Mass545.11
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole
SMILESCC(Oc1ccc2[nH]nc(-c3ccc(C4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H25Cl2N5O3S/c1-15(24-20(26)13-28-14-21(24)27)35-18-4-6-23-19(11-18)25(31-30-23)17-3-5-22(29-12-17)16-7-9-32(10-8-16)36(2,33)34/h3-6,11-16H,7-10H2,1-2H3,(H,30,31)
InChIKeyMPKJCQVFEZWQIG-UHFFFAOYSA-N
XLogP5.61
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 170647464
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(8-methylsulfonyl-2,8-diazaspiro[3.5]nonan-2-yl)-3-pyridinyl]-1H-indazole
CID 174223300
[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane
CID 156565634
[5-[5-[(1S)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
CID 156577934
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067
2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 175929882
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
5-[1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 174223279
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
CID 174222988
[4-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 135298138
[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 171408692

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole (CID 174223056) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole is CC(Oc1ccc2[nH]nc(-c3ccc(C4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
The InChIKey is MPKJCQVFEZWQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3S/c1-15(24-20(26)13-28-14-21(24)27)35-18-4-6-23-19(11-18)25(31-30-23)17-3-5-22(29-12-17)16-7-9-32(10-8-16)36(2,33)34/h3-6,11-16H,7-10H2,1-2H3,(H,30,31).
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole has a molecular weight of 546.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(1-methylsulfonylpiperidin-4-yl)-3-pyridinyl]-1H-indazole is sourced from PubChem (CID 174223056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).