2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide

C20H20F2N4O3S — CID 146644944

IUPAC2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESC#COCC(=O)N(c1cc(F)nc(F)c1)c1nc(C(=O)NC2CCC2(C)C)c(C)s1
InChIInChI=1S/C20H20F2N4O3S/c1-5-29-10-16(27)26(12-8-14(21)24-15(22)9-12)19-25-17(11(2)30-19)18(28)23-13-6-7-20(13,3)4/h1,8-9,13H,6-7,10H2,2-4H3,(H,23,28)
InChIKeyDOCMCYIVFINPLK-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.32
Rot. Bonds6

About 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide

2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide (PubChem CID 146644944) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide
PubChem CID146644944
Molecular FormulaC20H20F2N4O3S
Molecular Weight434.47 g/mol
Exact Mass434.12
IUPAC Name2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide
SMILESC#COCC(=O)N(c1cc(F)nc(F)c1)c1nc(C(=O)NC2CCC2(C)C)c(C)s1
InChIInChI=1S/C20H20F2N4O3S/c1-5-29-10-16(27)26(12-8-14(21)24-15(22)9-12)19-25-17(11(2)30-19)18(28)23-13-6-7-20(13,3)4/h1,8-9,13H,6-7,10H2,2-4H3,(H,23,28)
InChIKeyDOCMCYIVFINPLK-UHFFFAOYSA-N
XLogP3.32
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide (CID 146644944) is 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide is C#COCC(=O)N(c1cc(F)nc(F)c1)c1nc(C(=O)NC2CCC2(C)C)c(C)s1.
What is the InChIKey of 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is DOCMCYIVFINPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c1-5-29-10-16(27)26(12-8-14(21)24-15(22)9-12)19-25-17(11(2)30-19)18(28)23-13-6-7-20(13,3)4/h1,8-9,13H,6-7,10H2,2-4H3,(H,23,28).
What are the key properties of 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide?
2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 434.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-4-pyridinyl)-(2-ethynoxyacetyl)amino]-N-(2,2-dimethylcyclobutyl)-5-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146644944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).