N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C81H83F12N17O7 — CID 161007920

IUPACN-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc4c(c3)OCO4)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1
InChIInChI=1S/C28H30F4N6O2.C27H29F4N7O2.C26H24F4N4O3/c1-18-13-22(28(30,31)32)21(17-33-18)27(39)35-24-14-20(23(29)15-25(24)37-7-5-36(2)6-8-37)19-3-4-26(34-16-19)38-9-11-40-12-10-38;1-17-11-21(27(29,30)31)20(16-32-17)25(39)35-23-12-19(22(28)13-24(23)37-5-3-36(2)4-6-37)18-14-33-26(34-15-18)38-7-9-40-10-8-38;1-15-9-19(26(28,29)30)18(13-31-15)25(35)32-21-11-17(16-3-4-23-24(10-16)37-14-36-23)20(27)12-22(21)34-7-5-33(2)6-8-34/h3-4,13-17,33H,1,5-12H2,2H3,(H,35,39);11-16,32H,1,3-10H2,2H3,(H,35,39);3-4,9-13,31H,1,5-8,14H2,2H3,(H,32,35)
InChIKeyTWTCMWBIJYWLMM-UHFFFAOYSA-N
MW1634.64 g/mol
LogP11.60
Rot. Bonds14

About N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 161007920) has the molecular formula C81H83F12N17O7 and a molecular weight of 1634.64 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID161007920
Molecular FormulaC81H83F12N17O7
Molecular Weight1634.64 g/mol
Exact Mass1633.65
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc4c(c3)OCO4)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1
InChIInChI=1S/C28H30F4N6O2.C27H29F4N7O2.C26H24F4N4O3/c1-18-13-22(28(30,31)32)21(17-33-18)27(39)35-24-14-20(23(29)15-25(24)37-7-5-36(2)6-8-37)19-3-4-26(34-16-19)38-9-11-40-12-10-38;1-17-11-21(27(29,30)31)20(16-32-17)25(39)35-23-12-19(22(28)13-24(23)37-5-3-36(2)4-6-37)18-14-33-26(34-15-18)38-7-9-40-10-8-38;1-15-9-19(26(28,29)30)18(13-31-15)25(35)32-21-11-17(16-3-4-23-24(10-16)37-14-36-23)20(27)12-22(21)34-7-5-33(2)6-8-34/h3-4,13-17,33H,1,5-12H2,2H3,(H,35,39);11-16,32H,1,3-10H2,2H3,(H,35,39);3-4,9-13,31H,1,5-8,14H2,2H3,(H,32,35)
InChIKeyTWTCMWBIJYWLMM-UHFFFAOYSA-N
XLogP11.60
TPSA224.90 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms117
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001634.64
LogP ≤ 511.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 161007920) is N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc4c(c3)OCO4)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is TWTCMWBIJYWLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N6O2.C27H29F4N7O2.C26H24F4N4O3/c1-18-13-22(28(30,31)32)21(17-33-18)27(39)35-24-14-20(23(29)15-25(24)37-7-5-36(2)6-8-37)19-3-4-26(34-16-19)38-9-11-40-12-10-38;1-17-11-21(27(29,30)31)20(16-32-17)25(39)35-23-12-19(22(28)13-24(23)37-5-3-36(2)4-6-37)18-14-33-26(34-15-18)38-7-9-40-10-8-38;1-15-9-19(26(28,29)30)18(13-31-15)25(35)32-21-11-17(16-3-4-23-24(10-16)37-14-36-23)20(27)12-22(21)34-7-5-33(2)6-8-34/h3-4,13-17,33H,1,5-12H2,2H3,(H,35,39);11-16,32H,1,3-10H2,2H3,(H,35,39);3-4,9-13,31H,1,5-8,14H2,2H3,(H,32,35).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1634.64 g/mol, XLogP of 11.60, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(6-morpholin-4-yl-3-pyridinyl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 161007920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).