N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide

C27H28F4N6O3S — CID 126514291

IUPACN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
SMILESCN1CCN(C(=O)COc2ccc(N(C=S)C3(C(=O)N(C)c4cnc(C#N)c(C(F)(F)F)c4)CCC3)cc2F)CC1
InChIInChI=1S/C27H28F4N6O3S/c1-34-8-10-36(11-9-34)24(38)16-40-23-5-4-18(13-21(23)28)37(17-41)26(6-3-7-26)25(39)35(2)19-12-20(27(29,30)31)22(14-32)33-15-19/h4-5,12-13,15,17H,3,6-11,16H2,1-2H3
InChIKeyQOHZBANFSFVMBW-UHFFFAOYSA-N
MW592.62 g/mol
LogP3.61
Rot. Bonds8

About N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide

N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide (PubChem CID 126514291) has the molecular formula C27H28F4N6O3S and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
PubChem CID126514291
Molecular FormulaC27H28F4N6O3S
Molecular Weight592.62 g/mol
Exact Mass592.19
IUPAC NameN-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide
SMILESCN1CCN(C(=O)COc2ccc(N(C=S)C3(C(=O)N(C)c4cnc(C#N)c(C(F)(F)F)c4)CCC3)cc2F)CC1
InChIInChI=1S/C27H28F4N6O3S/c1-34-8-10-36(11-9-34)24(38)16-40-23-5-4-18(13-21(23)28)37(17-41)26(6-3-7-26)25(39)35(2)19-12-20(27(29,30)31)22(14-32)33-15-19/h4-5,12-13,15,17H,3,6-11,16H2,1-2H3
InChIKeyQOHZBANFSFVMBW-UHFFFAOYSA-N
XLogP3.61
TPSA93.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
The IUPAC name of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide (CID 126514291) is N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide is CN1CCN(C(=O)COc2ccc(N(C=S)C3(C(=O)N(C)c4cnc(C#N)c(C(F)(F)F)c4)CCC3)cc2F)CC1.
What is the InChIKey of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
The InChIKey is QOHZBANFSFVMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N6O3S/c1-34-8-10-36(11-9-34)24(38)16-40-23-5-4-18(13-21(23)28)37(17-41)26(6-3-7-26)25(39)35(2)19-12-20(27(29,30)31)22(14-32)33-15-19/h4-5,12-13,15,17H,3,6-11,16H2,1-2H3.
What are the key properties of N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide?
N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-1-[3-fluoro-N-methanethioyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]anilino]-N-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 126514291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).