2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

C21H15F3N6O2S — CID 146448804

IUPAC2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESC=CC(=O)Nc1ncc(-c2cncc(C(C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cc1C#N
InChIInChI=1S/C21H15F3N6O2S/c1-3-17(31)29-18-12(6-25)4-15(9-27-18)14-5-13(7-26-8-14)11(2)19(32)30-20-28-10-16(33-20)21(22,23)24/h3-5,7-11H,1H2,2H3,(H,27,29,31)(H,28,30,32)
InChIKeyXATICCZVKDOSKC-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.36
Rot. Bonds6

About 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide

2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 146448804) has the molecular formula C21H15F3N6O2S and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
PubChem CID146448804
Molecular FormulaC21H15F3N6O2S
Molecular Weight472.45 g/mol
Exact Mass472.09
IUPAC Name2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide
SMILESC=CC(=O)Nc1ncc(-c2cncc(C(C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cc1C#N
InChIInChI=1S/C21H15F3N6O2S/c1-3-17(31)29-18-12(6-25)4-15(9-27-18)14-5-13(7-26-8-14)11(2)19(32)30-20-28-10-16(33-20)21(22,23)24/h3-5,7-11H,1H2,2H3,(H,27,29,31)(H,28,30,32)
InChIKeyXATICCZVKDOSKC-UHFFFAOYSA-N
XLogP4.36
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.36
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 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide (CID 146448804) is 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is C=CC(=O)Nc1ncc(-c2cncc(C(C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cc1C#N.
What is the InChIKey of 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is XATICCZVKDOSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O2S/c1-3-17(31)29-18-12(6-25)4-15(9-27-18)14-5-13(7-26-8-14)11(2)19(32)30-20-28-10-16(33-20)21(22,23)24/h3-5,7-11H,1H2,2H3,(H,27,29,31)(H,28,30,32).
What are the key properties of 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide?
2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 472.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-cyano-6-(prop-2-enoylamino)-3-pyridinyl]-3-pyridinyl]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 146448804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).