5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole

C27H28ClFN6O — CID 135298099

IUPAC5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCNCC4)nc3)c2c1
InChIInChI=1S/C27H28ClFN6O/c1-17-13-31-15-23(28)27(17)18(2)36-21-5-6-25-22(11-21)26(34-33-25)12-24(29)19-3-4-20(32-14-19)16-35-9-7-30-8-10-35/h3-6,11-15,18,30H,7-10,16H2,1-2H3,(H,33,34)/b24-12-/t18-/m1/s1
InChIKeyMEQSGNZDWOOTEX-HUTJOEHLSA-N
MW507.01 g/mol
LogP5.33
Rot. Bonds7

About 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole

5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 135298099) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID135298099
Molecular FormulaC27H28ClFN6O
Molecular Weight507.01 g/mol
Exact Mass506.20
IUPAC Name5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCNCC4)nc3)c2c1
InChIInChI=1S/C27H28ClFN6O/c1-17-13-31-15-23(28)27(17)18(2)36-21-5-6-25-22(11-21)26(34-33-25)12-24(29)19-3-4-20(32-14-19)16-35-9-7-30-8-10-35/h3-6,11-15,18,30H,7-10,16H2,1-2H3,(H,33,34)/b24-12-/t18-/m1/s1
InChIKeyMEQSGNZDWOOTEX-HUTJOEHLSA-N
XLogP5.33
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole (CID 135298099) is 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole.
What is the SMILES notation for 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CN4CCNCC4)nc3)c2c1.
What is the InChIKey of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is MEQSGNZDWOOTEX-HUTJOEHLSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-17-13-31-15-23(28)27(17)18(2)36-21-5-6-25-22(11-21)26(34-33-25)12-24(29)19-3-4-20(32-14-19)16-35-9-7-30-8-10-35/h3-6,11-15,18,30H,7-10,16H2,1-2H3,(H,33,34)/b24-12-/t18-/m1/s1.
What are the key properties of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole?
5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 507.01 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(piperazin-1-ylmethyl)-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 135298099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).