5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide

C19H14F3N3O3S — CID 146323401

IUPAC5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
SMILESN#Cc1sc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)cc1C#CC1CC(O)C1
InChIInChI=1S/C19H14F3N3O3S/c20-14-6-12(8-25(19(14)28)9-17(21)22)24-18(27)15-5-11(16(7-23)29-15)2-1-10-3-13(26)4-10/h5-6,8,10,13,17,26H,3-4,9H2,(H,24,27)
InChIKeyZGTBSCWBHVAMMQ-UHFFFAOYSA-N
MW421.40 g/mol
LogP2.56
Rot. Bonds4

About 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide

5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide (PubChem CID 146323401) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
PubChem CID146323401
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide
SMILESN#Cc1sc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)cc1C#CC1CC(O)C1
InChIInChI=1S/C19H14F3N3O3S/c20-14-6-12(8-25(19(14)28)9-17(21)22)24-18(27)15-5-11(16(7-23)29-15)2-1-10-3-13(26)4-10/h5-6,8,10,13,17,26H,3-4,9H2,(H,24,27)
InChIKeyZGTBSCWBHVAMMQ-UHFFFAOYSA-N
XLogP2.56
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
The IUPAC name of 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide (CID 146323401) is 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
The canonical SMILES for 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide is N#Cc1sc(C(=O)Nc2cc(F)c(=O)n(CC(F)F)c2)cc1C#CC1CC(O)C1.
What is the InChIKey of 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
The InChIKey is ZGTBSCWBHVAMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-14-6-12(8-25(19(14)28)9-17(21)22)24-18(27)15-5-11(16(7-23)29-15)2-1-10-3-13(26)4-10/h5-6,8,10,13,17,26H,3-4,9H2,(H,24,27).
What are the key properties of 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide?
5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide has a molecular weight of 421.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]-4-[2-(3-hydroxycyclobutyl)ethynyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).