N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C26H31F4N5O4S — CID 138542485

IUPACN-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(C3=CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C26H31F4N5O4S/c1-15-13-34(14-16(2)33(15)3)23-11-21(27)18(17-5-7-35(8-6-17)40(4,38)39)9-22(23)32-25(37)19-12-31-24(36)10-20(19)26(28,29)30/h5,9-12,15-16H,6-8,13-14H2,1-4H3,(H,31,36)(H,32,37)
InChIKeyFIXXHLBSUPPUIE-UHFFFAOYSA-N
MW585.62 g/mol
LogP3.36
Rot. Bonds5

About N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542485) has the molecular formula C26H31F4N5O4S and a molecular weight of 585.62 g/mol. Its IUPAC name is N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID138542485
Molecular FormulaC26H31F4N5O4S
Molecular Weight585.62 g/mol
Exact Mass585.20
IUPAC NameN-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCC1CN(c2cc(F)c(C3=CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
InChIInChI=1S/C26H31F4N5O4S/c1-15-13-34(14-16(2)33(15)3)23-11-21(27)18(17-5-7-35(8-6-17)40(4,38)39)9-22(23)32-25(37)19-12-31-24(36)10-20(19)26(28,29)30/h5,9-12,15-16H,6-8,13-14H2,1-4H3,(H,31,36)(H,32,37)
InChIKeyFIXXHLBSUPPUIE-UHFFFAOYSA-N
XLogP3.36
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.62
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542485) is N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(C3=CCN(S(C)(=O)=O)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.
What is the InChIKey of N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is FIXXHLBSUPPUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N5O4S/c1-15-13-34(14-16(2)33(15)3)23-11-21(27)18(17-5-7-35(8-6-17)40(4,38)39)9-22(23)32-25(37)19-12-31-24(36)10-20(19)26(28,29)30/h5,9-12,15-16H,6-8,13-14H2,1-4H3,(H,31,36)(H,32,37).
What are the key properties of N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 585.62 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).