N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

C20H18F3N3O3 — CID 139009032

IUPACN-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESO=C(NC1(c2cccc(OC(F)(F)F)c2)CCOCC1)c1ccc2cccnn12
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)29-16-5-1-3-14(13-16)19(8-11-28-12-9-19)25-18(27)17-7-6-15-4-2-10-24-26(15)17/h1-7,10,13H,8-9,11-12H2,(H,25,27)
InChIKeyIGLLPXDPRYNTGB-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.67
Rot. Bonds4

About N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide

N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (PubChem CID 139009032) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
PubChem CID139009032
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC NameN-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
SMILESO=C(NC1(c2cccc(OC(F)(F)F)c2)CCOCC1)c1ccc2cccnn12
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)29-16-5-1-3-14(13-16)19(8-11-28-12-9-19)25-18(27)17-7-6-15-4-2-10-24-26(15)17/h1-7,10,13H,8-9,11-12H2,(H,25,27)
InChIKeyIGLLPXDPRYNTGB-UHFFFAOYSA-N
XLogP3.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The IUPAC name of N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide (CID 139009032) is N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide.
What is the SMILES notation for N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The canonical SMILES for N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is O=C(NC1(c2cccc(OC(F)(F)F)c2)CCOCC1)c1ccc2cccnn12.
What is the InChIKey of N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
The InChIKey is IGLLPXDPRYNTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c21-20(22,23)29-16-5-1-3-14(13-16)19(8-11-28-12-9-19)25-18(27)17-7-6-15-4-2-10-24-26(15)17/h1-7,10,13H,8-9,11-12H2,(H,25,27).
What are the key properties of N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide?
N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethoxy)phenyl]oxan-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 139009032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).