N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C19H21F3N6O2 — CID 55614473

IUPACN-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC(Cc1ccco1)NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H21F3N6O2/c1-12(11-14-3-2-10-30-14)23-17(29)13-6-8-27(9-7-13)16-5-4-15-24-25-18(19(20,21)22)28(15)26-16/h2-5,10,12-13H,6-9,11H2,1H3,(H,23,29)
InChIKeyYLQHNYPULGFEGZ-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.70
Rot. Bonds5

About N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 55614473) has the molecular formula C19H21F3N6O2 and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID55614473
Molecular FormulaC19H21F3N6O2
Molecular Weight422.41 g/mol
Exact Mass422.17
IUPAC NameN-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCC(Cc1ccco1)NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C19H21F3N6O2/c1-12(11-14-3-2-10-30-14)23-17(29)13-6-8-27(9-7-13)16-5-4-15-24-25-18(19(20,21)22)28(15)26-16/h2-5,10,12-13H,6-9,11H2,1H3,(H,23,29)
InChIKeyYLQHNYPULGFEGZ-UHFFFAOYSA-N
XLogP2.70
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 55614473) is N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is CC(Cc1ccco1)NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is YLQHNYPULGFEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2/c1-12(11-14-3-2-10-30-14)23-17(29)13-6-8-27(9-7-13)16-5-4-15-24-25-18(19(20,21)22)28(15)26-16/h2-5,10,12-13H,6-9,11H2,1H3,(H,23,29).
What are the key properties of N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-2-yl)propan-2-yl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55614473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).