6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide

C15H17F3N4O — CID 125420216

IUPAC6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide
SMILESC#CC[C@@H](CC(F)(F)F)NC(=O)c1ccc(N2CCCC2)nn1
InChIInChI=1S/C15H17F3N4O/c1-2-5-11(10-15(16,17)18)19-14(23)12-6-7-13(21-20-12)22-8-3-4-9-22/h1,6-7,11H,3-5,8-10H2,(H,19,23)/t11-/m0/s1
InChIKeyLQKCUUQRPQZVFY-NSHDSACASA-N
MW326.32 g/mol
LogP2.15
Rot. Bonds5

About 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide

6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide (PubChem CID 125420216) has the molecular formula C15H17F3N4O and a molecular weight of 326.32 g/mol. Its IUPAC name is 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide
PubChem CID125420216
Molecular FormulaC15H17F3N4O
Molecular Weight326.32 g/mol
Exact Mass326.14
IUPAC Name6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide
SMILESC#CC[C@@H](CC(F)(F)F)NC(=O)c1ccc(N2CCCC2)nn1
InChIInChI=1S/C15H17F3N4O/c1-2-5-11(10-15(16,17)18)19-14(23)12-6-7-13(21-20-12)22-8-3-4-9-22/h1,6-7,11H,3-5,8-10H2,(H,19,23)/t11-/m0/s1
InChIKeyLQKCUUQRPQZVFY-NSHDSACASA-N
XLogP2.15
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide?
The IUPAC name of 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide (CID 125420216) is 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide?
The canonical SMILES for 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide is C#CC[C@@H](CC(F)(F)F)NC(=O)c1ccc(N2CCCC2)nn1.
What is the InChIKey of 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide?
The InChIKey is LQKCUUQRPQZVFY-NSHDSACASA-N. The full InChI is InChI=1S/C15H17F3N4O/c1-2-5-11(10-15(16,17)18)19-14(23)12-6-7-13(21-20-12)22-8-3-4-9-22/h1,6-7,11H,3-5,8-10H2,(H,19,23)/t11-/m0/s1.
What are the key properties of 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide?
6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide has a molecular weight of 326.32 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-1-yl-N-[(3S)-1,1,1-trifluorohex-5-yn-3-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 125420216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).