(2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

C20H18F3N5O2S — CID 166731762

IUPAC(2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESC=CC(=O)NN1C=CC(c2cccc([C@H](C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)=CN1
InChIInChI=1S/C20H18F3N5O2S/c1-3-17(29)27-28-8-7-15(10-25-28)14-6-4-5-13(9-14)12(2)18(30)26-19-24-11-16(31-19)20(21,22)23/h3-12,25H,1H2,2H3,(H,27,29)(H,24,26,30)/t12-/m0/s1
InChIKeyLRYCHPBUSNYOBR-LBPRGKRZSA-N
MW449.46 g/mol
LogP3.80
Rot. Bonds6

About (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

(2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 166731762) has the molecular formula C20H18F3N5O2S and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
PubChem CID166731762
Molecular FormulaC20H18F3N5O2S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name(2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESC=CC(=O)NN1C=CC(c2cccc([C@H](C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)=CN1
InChIInChI=1S/C20H18F3N5O2S/c1-3-17(29)27-28-8-7-15(10-25-28)14-6-4-5-13(9-14)12(2)18(30)26-19-24-11-16(31-19)20(21,22)23/h3-12,25H,1H2,2H3,(H,27,29)(H,24,26,30)/t12-/m0/s1
InChIKeyLRYCHPBUSNYOBR-LBPRGKRZSA-N
XLogP3.80
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (CID 166731762) is (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is C=CC(=O)NN1C=CC(c2cccc([C@H](C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)=CN1.
What is the InChIKey of (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is LRYCHPBUSNYOBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18F3N5O2S/c1-3-17(29)27-28-8-7-15(10-25-28)14-6-4-5-13(9-14)12(2)18(30)26-19-24-11-16(31-19)20(21,22)23/h3-12,25H,1H2,2H3,(H,27,29)(H,24,26,30)/t12-/m0/s1.
What are the key properties of (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
(2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 449.46 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[2-(prop-2-enoylamino)-1H-pyridazin-5-yl]phenyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 166731762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).