N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide

C26H30F3N3OSi — CID 175489065

IUPACN-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide
SMILESCN1CCN(C2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#C[Si](C)(C)C)c4)ccc32)CC1
InChIInChI=1S/C26H30F3N3OSi/c1-31-10-12-32(13-11-31)24-17-26(28,29)22-16-20(6-7-21(22)24)30-25(33)19-5-8-23(27)18(15-19)9-14-34(2,3)4/h5-8,15-16,24H,10-13,17H2,1-4H3,(H,30,33)
InChIKeyMFTLSJPLWDCQRY-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.09
Rot. Bonds3

About N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide

N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide (PubChem CID 175489065) has the molecular formula C26H30F3N3OSi and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide.

Molecular Properties

Compound NameN-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide
PubChem CID175489065
Molecular FormulaC26H30F3N3OSi
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC NameN-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide
SMILESCN1CCN(C2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#C[Si](C)(C)C)c4)ccc32)CC1
InChIInChI=1S/C26H30F3N3OSi/c1-31-10-12-32(13-11-31)24-17-26(28,29)22-16-20(6-7-21(22)24)30-25(33)19-5-8-23(27)18(15-19)9-14-34(2,3)4/h5-8,15-16,24H,10-13,17H2,1-4H3,(H,30,33)
InChIKeyMFTLSJPLWDCQRY-UHFFFAOYSA-N
XLogP5.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-iodobenzamide
CID 175489104
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
CID 175489093
N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-[2-(5-morpholin-4-yl-3-pyridinyl)ethynyl]benzamide
CID 175489087
N-[(1R)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)benzamide
CID 86764619
4-chloro-3-[2-[5-(diethylamino)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide
CID 175489105
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride
CID 166632463
3-[2-[5-(azetidin-1-yl)-3-pyridinyl]ethynyl]-N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]benzamide
CID 175489073
3-[2-[6-amino-5-(trifluoromethoxy)-3-pyridinyl]ethynyl]-N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-methylbenzamide
CID 164571257
3-[2-(3-fluoro-1,2-dihydropyrrolo[2,3-b]pyrazin-5-yl)ethynyl]-4-methyl-N-[1-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-inden-5-yl]benzamide
CID 141392702
4-methyl-N-[8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]benzamide
CID 91539814
N-(3,4-difluorophenyl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104531
(5S)-N-[3-[2-(5-amino-6-methylpyrazin-2-yl)ethynyl]-4-methylphenyl]-5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 164571291

Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide?
The IUPAC name of N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide (CID 175489065) is N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide.
What is the SMILES notation for N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide?
The canonical SMILES for N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide is CN1CCN(C2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#C[Si](C)(C)C)c4)ccc32)CC1.
What is the InChIKey of N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide?
The InChIKey is MFTLSJPLWDCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3OSi/c1-31-10-12-32(13-11-31)24-17-26(28,29)22-16-20(6-7-21(22)24)30-25(33)19-5-8-23(27)18(15-19)9-14-34(2,3)4/h5-8,15-16,24H,10-13,17H2,1-4H3,(H,30,33).
What are the key properties of N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide?
N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide has a molecular weight of 485.63 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-4-fluoro-3-(2-trimethylsilylethynyl)benzamide is sourced from PubChem (CID 175489065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).