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

C27H26ClFN4O3 — CID 135298103

IUPAC5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOCC4)nc3)c2c1
InChIInChI=1S/C27H26ClFN4O3/c1-16-13-30-15-22(28)27(16)17(2)35-20-4-5-24-21(11-20)25(33-32-24)12-23(29)18-3-6-26(31-14-18)36-19-7-9-34-10-8-19/h3-6,11-15,17,19H,7-10H2,1-2H3,(H,32,33)/b23-12-/t17-/m1/s1
InChIKeyWJGBUOPIQHBNSS-NSTHGIQOSA-N
MW508.98 g/mol
LogP6.48
Rot. Bonds7

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

5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 135298103) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID135298103
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC Name5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
SMILESCc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOCC4)nc3)c2c1
InChIInChI=1S/C27H26ClFN4O3/c1-16-13-30-15-22(28)27(16)17(2)35-20-4-5-24-21(11-20)25(33-32-24)12-23(29)18-3-6-26(31-14-18)36-19-7-9-34-10-8-19/h3-6,11-15,17,19H,7-10H2,1-2H3,(H,32,33)/b23-12-/t17-/m1/s1
InChIKeyWJGBUOPIQHBNSS-NSTHGIQOSA-N
XLogP6.48
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.98
LogP ≤ 56.48
H-Bond Donors ≤ 51
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-(oxan-4-yloxy)-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-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole (CID 135298103) is 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-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-(oxan-4-yloxy)-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-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole is Cc1cncc(Cl)c1[C@@H](C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(OC4CCOCC4)nc3)c2c1.
What is the InChIKey of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is WJGBUOPIQHBNSS-NSTHGIQOSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-16-13-30-15-22(28)27(16)17(2)35-20-4-5-24-21(11-20)25(33-32-24)12-23(29)18-3-6-26(31-14-18)36-19-7-9-34-10-8-19/h3-6,11-15,17,19H,7-10H2,1-2H3,(H,32,33)/b23-12-/t17-/m1/s1.
What are the key properties of 5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole?
5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 508.98 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 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-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 135298103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).