4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide

C16H13ClF3N3O2S — CID 146323291

IUPAC4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
SMILESCC(N)C#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl
InChIInChI=1S/C16H13ClF3N3O2S/c1-8(21)2-3-9-4-12(26-14(9)17)15(24)22-10-5-11(18)16(25)23(6-10)7-13(19)20/h4-6,8,13H,7,21H2,1H3,(H,22,24)
InChIKeyKCRUGEQRIWXFKY-UHFFFAOYSA-N
MW403.81 g/mol
LogP2.92
Rot. Bonds4

About 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide

4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (PubChem CID 146323291) has the molecular formula C16H13ClF3N3O2S and a molecular weight of 403.81 g/mol. Its IUPAC name is 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
PubChem CID146323291
Molecular FormulaC16H13ClF3N3O2S
Molecular Weight403.81 g/mol
Exact Mass403.04
IUPAC Name4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
SMILESCC(N)C#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl
InChIInChI=1S/C16H13ClF3N3O2S/c1-8(21)2-3-9-4-12(26-14(9)17)15(24)22-10-5-11(18)16(25)23(6-10)7-13(19)20/h4-6,8,13H,7,21H2,1H3,(H,22,24)
InChIKeyKCRUGEQRIWXFKY-UHFFFAOYSA-N
XLogP2.92
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.81
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-5-methylthiophene-3-carboxamide
CID 117916796
4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146309466
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(2-morpholin-4-ylethynyl)thiophene-2-carboxamide
CID 146323122
4-[2-(4-carbamoylphenyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
CID 146323141
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-(3-methyl-5-methyliminopent-1-ynyl)thiophene-2-carboxamide
CID 146323149
3-chloro-N-[1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323152
4-chloro-N-[5-cyano-1-(2,2-difluoroethyl)-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323161
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-[1-methyl-6-(methylcarbamoyl)-8-propyl-4-bicyclo[6.1.0]nonanyl]ethynyl]thiophene-2-carboxamide
CID 146323163
4,5-dichloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
CID 146323174
3-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323175
4-chloro-N-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323177
N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-methyl-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323179

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (CID 146323291) is 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is CC(N)C#Cc1cc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)sc1Cl.
What is the InChIKey of 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The InChIKey is KCRUGEQRIWXFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2S/c1-8(21)2-3-9-4-12(26-14(9)17)15(24)22-10-5-11(18)16(25)23(6-10)7-13(19)20/h4-6,8,13H,7,21H2,1H3,(H,22,24).
What are the key properties of 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide has a molecular weight of 403.81 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobut-1-ynyl)-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).