ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane

C31H36BrF4N5O6 — CID 157146311

IUPACethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane
SMILESC1CCOCC1.CCOC(=O)c1nn(C(F)F)c2cc(Br)ccc12.CCOC(=O)c1nn(C(F)F)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C15H17F2N3O3.C11H9BrF2N2O2.C5H10O/c1-2-23-14(21)13-11-4-3-10(19-5-7-22-8-6-19)9-12(11)20(18-13)15(16)17;1-2-18-10(17)9-7-4-3-6(12)5-8(7)16(15-9)11(13)14;1-2-4-6-5-3-1/h3-4,9,15H,2,5-8H2,1H3;3-5,11H,2H2,1H3;1-5H2
InChIKeyAKSXYYVXUYSVKB-UHFFFAOYSA-N
MW730.55 g/mol
LogP7.00
Rot. Bonds7

About ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane

ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane (PubChem CID 157146311) has the molecular formula C31H36BrF4N5O6 and a molecular weight of 730.55 g/mol. Its IUPAC name is ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane.

Molecular Properties

Compound Nameethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane
PubChem CID157146311
Molecular FormulaC31H36BrF4N5O6
Molecular Weight730.55 g/mol
Exact Mass729.18
IUPAC Nameethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane
SMILESC1CCOCC1.CCOC(=O)c1nn(C(F)F)c2cc(Br)ccc12.CCOC(=O)c1nn(C(F)F)c2cc(N3CCOCC3)ccc12
InChIInChI=1S/C15H17F2N3O3.C11H9BrF2N2O2.C5H10O/c1-2-23-14(21)13-11-4-3-10(19-5-7-22-8-6-19)9-12(11)20(18-13)15(16)17;1-2-18-10(17)9-7-4-3-6(12)5-8(7)16(15-9)11(13)14;1-2-4-6-5-3-1/h3-4,9,15H,2,5-8H2,1H3;3-5,11H,2H2,1H3;1-5H2
InChIKeyAKSXYYVXUYSVKB-UHFFFAOYSA-N
XLogP7.00
TPSA109.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.55
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane?
The IUPAC name of ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane (CID 157146311) is ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane.
What is the SMILES notation for ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane?
The canonical SMILES for ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane is C1CCOCC1.CCOC(=O)c1nn(C(F)F)c2cc(Br)ccc12.CCOC(=O)c1nn(C(F)F)c2cc(N3CCOCC3)ccc12.
What is the InChIKey of ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane?
The InChIKey is AKSXYYVXUYSVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O3.C11H9BrF2N2O2.C5H10O/c1-2-23-14(21)13-11-4-3-10(19-5-7-22-8-6-19)9-12(11)20(18-13)15(16)17;1-2-18-10(17)9-7-4-3-6(12)5-8(7)16(15-9)11(13)14;1-2-4-6-5-3-1/h3-4,9,15H,2,5-8H2,1H3;3-5,11H,2H2,1H3;1-5H2.
What are the key properties of ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane?
ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane has a molecular weight of 730.55 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-(difluoromethyl)indazole-3-carboxylate;ethyl 1-(difluoromethyl)-6-morpholin-4-ylindazole-3-carboxylate;oxane is sourced from PubChem (CID 157146311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).