5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole

C22H21Cl2N7O — CID 170647467

IUPAC5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H21Cl2N7O/c1-13(20-17(23)11-26-12-18(20)24)32-15-2-3-19-16(8-15)21(30-29-19)14-9-27-22(28-10-14)31-6-4-25-5-7-31/h2-3,8-13,25H,4-7H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyNWELDJMRSPIWBF-CYBMUJFWSA-N
MW470.36 g/mol
LogP4.27
Rot. Bonds5

About 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole

5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole (PubChem CID 170647467) has the molecular formula C22H21Cl2N7O and a molecular weight of 470.36 g/mol. Its IUPAC name is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
PubChem CID170647467
Molecular FormulaC22H21Cl2N7O
Molecular Weight470.36 g/mol
Exact Mass469.12
IUPAC Name5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
SMILESC[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H21Cl2N7O/c1-13(20-17(23)11-26-12-18(20)24)32-15-2-3-19-16(8-15)21(30-29-19)14-9-27-22(28-10-14)31-6-4-25-5-7-31/h2-3,8-13,25H,4-7H2,1H3,(H,29,30)/t13-/m1/s1
InChIKeyNWELDJMRSPIWBF-CYBMUJFWSA-N
XLogP4.27
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167156024
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
CID 167155774
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole
CID 174223253
4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-3-methyl-2-pyridinyl]morpholine
CID 171408943
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
CID 174222988
3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
CID 167155919
7-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 166462287
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[2-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174338947
2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 175929882
[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-imino-methyl-oxo-λ6-sulfane
CID 156565634
8-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 174338970

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole?
The IUPAC name of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole (CID 170647467) is 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole?
The canonical SMILES for 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole is C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole?
The InChIKey is NWELDJMRSPIWBF-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21Cl2N7O/c1-13(20-17(23)11-26-12-18(20)24)32-15-2-3-19-16(8-15)21(30-29-19)14-9-27-22(28-10-14)31-6-4-25-5-7-31/h2-3,8-13,25H,4-7H2,1H3,(H,29,30)/t13-/m1/s1.
What are the key properties of 5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole?
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole has a molecular weight of 470.36 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 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]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole is sourced from PubChem (CID 170647467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).