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

C20H19ClF3N3O2S — CID 146323294

IUPAC4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
SMILESNC1CCC(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O2S/c21-18-12(4-1-11-2-5-13(25)6-3-11)7-16(30-18)19(28)26-14-8-15(22)20(29)27(9-14)10-17(23)24/h7-9,11,13,17H,2-3,5-6,10,25H2,(H,26,28)
InChIKeyLXMMUCHECKQISF-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.09
Rot. Bonds4

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

4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (PubChem CID 146323294) has the molecular formula C20H19ClF3N3O2S and a molecular weight of 457.91 g/mol. Its IUPAC name is 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
PubChem CID146323294
Molecular FormulaC20H19ClF3N3O2S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Name4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide
SMILESNC1CCC(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)CC1
InChIInChI=1S/C20H19ClF3N3O2S/c21-18-12(4-1-11-2-5-13(25)6-3-11)7-16(30-18)19(28)26-14-8-15(22)20(29)27(9-14)10-17(23)24/h7-9,11,13,17H,2-3,5-6,10,25H2,(H,26,28)
InChIKeyLXMMUCHECKQISF-UHFFFAOYSA-N
XLogP4.09
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.09
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

5-chloro-N-((1-(2-fluorobenzoyl)piperidin-4-yl)methyl)thiophene-2-carboxamide
CID 49693243
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-[(E)-2-chloro-3-methyl-1-(methylamino)pent-1-enyl]thiophene-2-carboxamide
CID 117811467
N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-chloro-4-(5-chloro-3-ethyl-1-methyl-2H-pyridin-6-yl)thiophene-2-carboxamide
CID 144161896
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
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-chloro-N-[1-(2,2-difluoroethyl)-5-methyl-6-oxo-3-pyridinyl]-5-(trifluoromethyl)thiophene-2-carboxamide
CID 146323177
4-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-5-[2-(1-methylpiperidin-3-yl)ethynyl]thiophene-2-carboxamide
CID 146323180
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-[3-(hydroxymethyl)cyclobutyl]ethynyl]thiophene-2-carboxamide
CID 146323182
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-(1-methyl-6-oxopyridin-3-yl)ethynyl]thiophene-2-carboxamide
CID 146323183
5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxopyridin-3-yl]-4-[2-(1-methyl-2-oxopiperidin-4-yl)ethynyl]thiophene-2-carboxamide
CID 146323189

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The IUPAC name of 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide (CID 146323294) is 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is NC1CCC(C#Cc2cc(C(=O)Nc3cc(F)c(=O)n(CC(F)F)c3)sc2Cl)CC1.
What is the InChIKey of 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
The InChIKey is LXMMUCHECKQISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2S/c21-18-12(4-1-11-2-5-13(25)6-3-11)7-16(30-18)19(28)26-14-8-15(22)20(29)27(9-14)10-17(23)24/h7-9,11,13,17H,2-3,5-6,10,25H2,(H,26,28).
What are the key properties of 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide?
4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide has a molecular weight of 457.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminocyclohexyl)ethynyl]-5-chloro-N-[1-(2,2-difluoroethyl)-5-fluoro-6-oxo-3-pyridinyl]thiophene-2-carboxamide is sourced from PubChem (CID 146323294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).