5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole

C27H26Cl2FN5O2 — CID 134593714

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole
SMILESCOC1CCN(Cc2ccc(/C(F)=C/c3[nH]nc4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)cn2)C1
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(27-22(28)12-31-13-23(27)29)37-19-5-6-25-21(9-19)26(34-33-25)10-24(30)17-3-4-18(32-11-17)14-35-8-7-20(15-35)36-2/h3-6,9-13,16,20H,7-8,14-15H2,1-2H3,(H,33,34)/b24-10-
InChIKeyKWFSLDZTOFDHRF-VROXFSQNSA-N
MW542.44 g/mol
LogP6.49
Rot. Bonds8

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 134593714) has the molecular formula C27H26Cl2FN5O2 and a molecular weight of 542.44 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID134593714
Molecular FormulaC27H26Cl2FN5O2
Molecular Weight542.44 g/mol
Exact Mass541.14
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole
SMILESCOC1CCN(Cc2ccc(/C(F)=C/c3[nH]nc4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)cn2)C1
InChIInChI=1S/C27H26Cl2FN5O2/c1-16(27-22(28)12-31-13-23(27)29)37-19-5-6-25-21(9-19)26(34-33-25)10-24(30)17-3-4-18(32-11-17)14-35-8-7-20(15-35)36-2/h3-6,9-13,16,20H,7-8,14-15H2,1-2H3,(H,33,34)/b24-10-
InChIKeyKWFSLDZTOFDHRF-VROXFSQNSA-N
XLogP6.49
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole (CID 134593714) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole is COC1CCN(Cc2ccc(/C(F)=C/c3[nH]nc4ccc(OC(C)c5c(Cl)cncc5Cl)cc34)cn2)C1.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is KWFSLDZTOFDHRF-VROXFSQNSA-N. The full InChI is InChI=1S/C27H26Cl2FN5O2/c1-16(27-22(28)12-31-13-23(27)29)37-19-5-6-25-21(9-19)26(34-33-25)10-24(30)17-3-4-18(32-11-17)14-35-8-7-20(15-35)36-2/h3-6,9-13,16,20H,7-8,14-15H2,1-2H3,(H,33,34)/b24-10-.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 542.44 g/mol, XLogP of 6.49, 8 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-[(Z)-2-fluoro-2-[6-[(3-methoxypyrrolidin-1-yl)methyl]-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 134593714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).