4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile

C26H30F2N4OS — CID 178080261

IUPAC4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile
SMILESCC=S1CCN(C(=O)C2(C)C(c3ccc(Nc4cnc(C)c(C#N)c4CC)cc3)C2(F)F)CC1
InChIInChI=1S/C26H30F2N4OS/c1-5-20-21(15-29)17(3)30-16-22(20)31-19-9-7-18(8-10-19)23-25(4,26(23,27)28)24(33)32-11-13-34(6-2)14-12-32/h6-10,16,23,31H,5,11-14H2,1-4H3
InChIKeyKYRFKXHUAYQEDB-UHFFFAOYSA-N
MW484.62 g/mol
LogP5.24
Rot. Bonds5

About 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile

4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile (PubChem CID 178080261) has the molecular formula C26H30F2N4OS and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile
PubChem CID178080261
Molecular FormulaC26H30F2N4OS
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile
SMILESCC=S1CCN(C(=O)C2(C)C(c3ccc(Nc4cnc(C)c(C#N)c4CC)cc3)C2(F)F)CC1
InChIInChI=1S/C26H30F2N4OS/c1-5-20-21(15-29)17(3)30-16-22(20)31-19-9-7-18(8-10-19)23-25(4,26(23,27)28)24(33)32-11-13-34(6-2)14-12-32/h6-10,16,23,31H,5,11-14H2,1-4H3
InChIKeyKYRFKXHUAYQEDB-UHFFFAOYSA-N
XLogP5.24
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2,2-difluoro-3-methyl-3-sulfanylcyclopropyl)anilino]-4-ethyl-2-methylpyridine-3-carbonitrile
CID 178080190
tert-butyl 4-[4-[[3-cyano-6-[4,4-difluoro-3-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150169441
ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109194079
1-[5-cyano-4-(cyclopropylmethyl)-6-methyl-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]urea
CID 155708266
4-[[5-(pyrrolidine-1-carbonyl)pyrazin-2-yl]amino]benzonitrile
CID 109273685
4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 79375777
N-[5-(2-cyanoanilino)-2-pyridinyl]pentanamide
CID 113037039
ethyl 4-[6-(4-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160325
N-[5-[5-cyano-6-(3-hydroxy-3-methylazetidin-1-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(1,1-difluoropropyl)pyridine-4-carboxamide
CID 130405002
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
4-amino-2-ethoxy-6-[4-(morpholine-4-carbonyl)anilino]pyridine-3-carbonitrile
CID 70924988
ethyl 4-[5-cyano-6-(4-methylsulfinylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 142990097

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile (CID 178080261) is 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile is CC=S1CCN(C(=O)C2(C)C(c3ccc(Nc4cnc(C)c(C#N)c4CC)cc3)C2(F)F)CC1.
What is the InChIKey of 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile?
The InChIKey is KYRFKXHUAYQEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4OS/c1-5-20-21(15-29)17(3)30-16-22(20)31-19-9-7-18(8-10-19)23-25(4,26(23,27)28)24(33)32-11-13-34(6-2)14-12-32/h6-10,16,23,31H,5,11-14H2,1-4H3.
What are the key properties of 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile?
4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile has a molecular weight of 484.62 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[4-[2-(1-ethylidene-1,4-thiazinane-4-carbonyl)-3,3-difluoro-2-methylcyclopropyl]anilino]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 178080261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).