2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

C19H18F3N5O3 — CID 149094095

IUPAC2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1nc2ccc(C3CC3)nn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N5O3/c1-11(12-4-6-14(7-5-12)30-19(20,21)22)23-17(28)10-26-18(29)27-16(25-26)9-8-15(24-27)13-2-3-13/h4-9,11,13H,2-3,10H2,1H3,(H,23,28)/t11-/m0/s1
InChIKeyQTDYLRSZFBXMCI-NSHDSACASA-N
MW421.38 g/mol
LogP2.54
Rot. Bonds6

About 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide

2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (PubChem CID 149094095) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
PubChem CID149094095
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)Cn1nc2ccc(C3CC3)nn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H18F3N5O3/c1-11(12-4-6-14(7-5-12)30-19(20,21)22)23-17(28)10-26-18(29)27-16(25-26)9-8-15(24-27)13-2-3-13/h4-9,11,13H,2-3,10H2,1H3,(H,23,28)/t11-/m0/s1
InChIKeyQTDYLRSZFBXMCI-NSHDSACASA-N
XLogP2.54
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The IUPAC name of 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide (CID 149094095) is 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is C[C@H](NC(=O)Cn1nc2ccc(C3CC3)nn2c1=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
The InChIKey is QTDYLRSZFBXMCI-NSHDSACASA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-11(12-4-6-14(7-5-12)30-19(20,21)22)23-17(28)10-26-18(29)27-16(25-26)9-8-15(24-27)13-2-3-13/h4-9,11,13H,2-3,10H2,1H3,(H,23,28)/t11-/m0/s1.
What are the key properties of 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide?
2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide has a molecular weight of 421.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 149094095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).