(2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

C19H15F3N6O2S — CID 146448995

IUPAC(2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESC=CC(=O)Nc1cnc(-c2cncc([C@H](C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cn1
InChIInChI=1S/C19H15F3N6O2S/c1-3-16(29)27-15-9-24-13(7-25-15)12-4-11(5-23-6-12)10(2)17(30)28-18-26-8-14(31-18)19(20,21)22/h3-10H,1H2,2H3,(H,25,27,29)(H,26,28,30)/t10-/m0/s1
InChIKeyQMWAWEBULLFCGV-JTQLQIEISA-N
MW448.43 g/mol
LogP3.88
Rot. Bonds6

About (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

(2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 146448995) has the molecular formula C19H15F3N6O2S and a molecular weight of 448.43 g/mol. Its IUPAC name is (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
PubChem CID146448995
Molecular FormulaC19H15F3N6O2S
Molecular Weight448.43 g/mol
Exact Mass448.09
IUPAC Name(2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESC=CC(=O)Nc1cnc(-c2cncc([C@H](C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cn1
InChIInChI=1S/C19H15F3N6O2S/c1-3-16(29)27-15-9-24-13(7-25-15)12-4-11(5-23-6-12)10(2)17(30)28-18-26-8-14(31-18)19(20,21)22/h3-10H,1H2,2H3,(H,25,27,29)(H,26,28,30)/t10-/m0/s1
InChIKeyQMWAWEBULLFCGV-JTQLQIEISA-N
XLogP3.88
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (CID 146448995) is (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is C=CC(=O)Nc1cnc(-c2cncc([C@H](C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cn1.
What is the InChIKey of (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is QMWAWEBULLFCGV-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15F3N6O2S/c1-3-16(29)27-15-9-24-13(7-25-15)12-4-11(5-23-6-12)10(2)17(30)28-18-26-8-14(31-18)19(20,21)22/h3-10H,1H2,2H3,(H,25,27,29)(H,26,28,30)/t10-/m0/s1.
What are the key properties of (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
(2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 448.43 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[5-(prop-2-enoylamino)pyrazin-2-yl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 146448995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).