N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide

C14H13F3N4O3 — CID 138637528

IUPACN-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)n[nH]c1=O
InChIInChI=1S/C14H13F3N4O3/c1-7(6-22)19-12(23)9-4-11(20-21-13(9)24)10-3-2-8(5-18-10)14(15,16)17/h2-5,7,22H,6H2,1H3,(H,19,23)(H,21,24)/t7-/m0/s1
InChIKeyOQSJBTXSJFAHRF-ZETCQYMHSA-N
MW342.28 g/mol
LogP0.96
Rot. Bonds4

About N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide

N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide (PubChem CID 138637528) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide
PubChem CID138637528
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide
SMILESC[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)n[nH]c1=O
InChIInChI=1S/C14H13F3N4O3/c1-7(6-22)19-12(23)9-4-11(20-21-13(9)24)10-3-2-8(5-18-10)14(15,16)17/h2-5,7,22H,6H2,1H3,(H,19,23)(H,21,24)/t7-/m0/s1
InChIKeyOQSJBTXSJFAHRF-ZETCQYMHSA-N
XLogP0.96
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide (CID 138637528) is N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide is C[C@@H](CO)NC(=O)c1cc(-c2ccc(C(F)(F)F)cn2)n[nH]c1=O.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide?
The InChIKey is OQSJBTXSJFAHRF-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-7(6-22)19-12(23)9-4-11(20-21-13(9)24)10-3-2-8(5-18-10)14(15,16)17/h2-5,7,22H,6H2,1H3,(H,19,23)(H,21,24)/t7-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide has a molecular weight of 342.28 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-6-oxo-3-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyridazine-5-carboxamide is sourced from PubChem (CID 138637528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).