5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide

C21H28F4N4OS — CID 176716488

IUPAC5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CC(N3CCC(F)(F)C3)C2)sc1NC1CCC(F)(F)CC1
InChIInChI=1S/C21H28F4N4OS/c1-12(26)16-10-17(31-19(16)28-13-2-4-20(22,23)5-3-13)18(30)27-14-8-15(9-14)29-7-6-21(24,25)11-29/h10,13-15,26,28H,2-9,11H2,1H3,(H,27,30)/b26-12+
InChIKeyGDILBSNXKBYGHL-RPPGKUMJSA-N
MW460.54 g/mol
LogP4.73
Rot. Bonds6

About 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide

5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide (PubChem CID 176716488) has the molecular formula C21H28F4N4OS and a molecular weight of 460.54 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide
PubChem CID176716488
Molecular FormulaC21H28F4N4OS
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide
SMILES[H]/N=C(\C)c1cc(C(=O)NC2CC(N3CCC(F)(F)C3)C2)sc1NC1CCC(F)(F)CC1
InChIInChI=1S/C21H28F4N4OS/c1-12(26)16-10-17(31-19(16)28-13-2-4-20(22,23)5-3-13)18(30)27-14-8-15(9-14)29-7-6-21(24,25)11-29/h10,13-15,26,28H,2-9,11H2,1H3,(H,27,30)/b26-12+
InChIKeyGDILBSNXKBYGHL-RPPGKUMJSA-N
XLogP4.73
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide;molecular hydrogen
CID 176716487
5-[(4,4-Difluorocyclohexyl)amino]-4-ethanimidoylthiophene-2-carbonyl chloride
CID 176716495
N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
5-(cyclohexylamino)-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-ethanimidoylthiophene-2-carboxamide
CID 143163385
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;(3S)-N,N-dimethyl-3-(methylamino)pyrrolidine-1-carboxamide
CID 143163397
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]thiophene-2-carboxamide
CID 143163412
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
5-(cyclohexylamino)-4-ethanimidoyl-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-2-oxoethyl]thiophene-2-carboxamide
CID 143163424
Cyclohexyl-[3-ethanimidoyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]thiophen-2-yl]azanium
CID 147092185
5-(cyclohexylamino)-N-[(2R)-2-(2,5-dioxoimidazolidin-1-yl)propyl]-4-ethanimidoylthiophene-2-carboxamide
CID 163841171
5-(cyclohexylamino)-4-ethanimidoyl-N-[3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 163893927
tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate
CID 147092186

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide (CID 176716488) is 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide is [H]/N=C(\C)c1cc(C(=O)NC2CC(N3CCC(F)(F)C3)C2)sc1NC1CCC(F)(F)CC1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide?
The InChIKey is GDILBSNXKBYGHL-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H28F4N4OS/c1-12(26)16-10-17(31-19(16)28-13-2-4-20(22,23)5-3-13)18(30)27-14-8-15(9-14)29-7-6-21(24,25)11-29/h10,13-15,26,28H,2-9,11H2,1H3,(H,27,30)/b26-12+.
What are the key properties of 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide?
5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)amino]-N-[3-(3,3-difluoropyrrolidin-1-yl)cyclobutyl]-4-ethanimidoylthiophene-2-carboxamide is sourced from PubChem (CID 176716488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).