1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole

C18H16F3N3O — CID 57479407

IUPAC1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole
SMILESFc1ccc(F)c(-n2nc(OCC3CCNC3)c3cc(F)ccc32)c1
InChIInChI=1S/C18H16F3N3O/c19-12-2-4-16-14(7-12)18(25-10-11-5-6-22-9-11)23-24(16)17-8-13(20)1-3-15(17)21/h1-4,7-8,11,22H,5-6,9-10H2
InChIKeyDQCBMSYDJLMAFO-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.43
Rot. Bonds4

About 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole

1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole (PubChem CID 57479407) has the molecular formula C18H16F3N3O and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole
PubChem CID57479407
Molecular FormulaC18H16F3N3O
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole
SMILESFc1ccc(F)c(-n2nc(OCC3CCNC3)c3cc(F)ccc32)c1
InChIInChI=1S/C18H16F3N3O/c19-12-2-4-16-14(7-12)18(25-10-11-5-6-22-9-11)23-24(16)17-8-13(20)1-3-15(17)21/h1-4,7-8,11,22H,5-6,9-10H2
InChIKeyDQCBMSYDJLMAFO-UHFFFAOYSA-N
XLogP3.43
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole?
The IUPAC name of 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole (CID 57479407) is 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole.
What is the SMILES notation for 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole?
The canonical SMILES for 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole is Fc1ccc(F)c(-n2nc(OCC3CCNC3)c3cc(F)ccc32)c1.
What is the InChIKey of 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole?
The InChIKey is DQCBMSYDJLMAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O/c19-12-2-4-16-14(7-12)18(25-10-11-5-6-22-9-11)23-24(16)17-8-13(20)1-3-15(17)21/h1-4,7-8,11,22H,5-6,9-10H2.
What are the key properties of 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole?
1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole has a molecular weight of 347.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-5-fluoro-3-(pyrrolidin-3-ylmethoxy)indazole is sourced from PubChem (CID 57479407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).