N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C86H91F12N17O6 — CID 160638580

IUPACN-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)cc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(C#N)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1
InChIInChI=1S/C31H35F4N5O2.C29H31F4N5O3.C26H25F4N7O/c1-19-13-26(31(33,34)35)25(16-36-19)30(41)37-28-14-24(22-5-7-23(8-6-22)39-9-11-42-12-10-39)27(32)15-29(28)40-17-20(2)38(4)21(3)18-40;1-18-13-23(29(31,32)33)22(17-34-18)28(39)36-25-14-21(24(30)15-26(25)38-9-7-37(2)8-10-38)19-3-4-27(35-16-19)41-20-5-11-40-12-6-20;1-14-5-20(26(28,29)30)19(11-32-14)25(38)35-22-6-18(17-9-33-24(8-31)34-10-17)21(27)7-23(22)37-12-15(2)36(4)16(3)13-37/h5-8,13-16,20-21,36H,1,9-12,17-18H2,2-4H3,(H,37,41);3-4,13-17,20,34H,1,5-12H2,2H3,(H,36,39);5-7,9-11,15-16,32H,1,12-13H2,2-4H3,(H,35,38)/t20-,21+;;15-,16+
InChIKeyRIWFCXFDHLCFGW-JJXUAGIWSA-N
MW1686.76 g/mol
LogP14.02
Rot. Bonds15

About N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 160638580) has the molecular formula C86H91F12N17O6 and a molecular weight of 1686.76 g/mol. Its IUPAC name is N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID160638580
Molecular FormulaC86H91F12N17O6
Molecular Weight1686.76 g/mol
Exact Mass1685.71
IUPAC NameN-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)cc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(C#N)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1
InChIInChI=1S/C31H35F4N5O2.C29H31F4N5O3.C26H25F4N7O/c1-19-13-26(31(33,34)35)25(16-36-19)30(41)37-28-14-24(22-5-7-23(8-6-22)39-9-11-42-12-10-39)27(32)15-29(28)40-17-20(2)38(4)21(3)18-40;1-18-13-23(29(31,32)33)22(17-34-18)28(39)36-25-14-21(24(30)15-26(25)38-9-7-37(2)8-10-38)19-3-4-27(35-16-19)41-20-5-11-40-12-6-20;1-14-5-20(26(28,29)30)19(11-32-14)25(38)35-22-6-18(17-9-33-24(8-31)34-10-17)21(27)7-23(22)37-12-15(2)36(4)16(3)13-37/h5-8,13-16,20-21,36H,1,9-12,17-18H2,2-4H3,(H,37,41);3-4,13-17,20,34H,1,5-12H2,2H3,(H,36,39);5-7,9-11,15-16,32H,1,12-13H2,2-4H3,(H,35,38)/t20-,21+;;15-,16+
InChIKeyRIWFCXFDHLCFGW-JJXUAGIWSA-N
XLogP14.02
TPSA236.22 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.76
LogP ≤ 514.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide with MolForge

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Related Compounds

US11319299, Example 137
CID 137377130
US11319299, Example 506
CID 138541755
4-methyl-3-[3-[2-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]pyridin-2-yl]oxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58588128
4-[5-[1-[(1-acetylpiperidin-4-yl)amino]-2-[6-(trifluoromethyl)pyridin-2-yl]oxyethyl]-2-methylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
CID 118378095
N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]-3-[(2-methoxy-5-methylpyridin-4-yl)-[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propanamide
CID 124086958
N-[2-[[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-methylphenyl]-3-[N-[2-[(2-methoxy-5-methylpyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2-(prop-2-enoylamino)anilino]propanamide
CID 124086962
4-cyano-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxypyridine-3-carboxamide
CID 138542172
N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
CID 138542284
N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-lambda4-sulfanyl)ethoxy]pyridine-3-carboxamide
CID 138551370
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
CID 141654344
N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
CID 141654348
N-[2-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-4-(trifluoromethyl)-6-(2-trimethylsilylethoxy)pyridine-3-carboxamide
CID 141654364

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 160638580) is N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)cc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(OC4CCOCC4)nc3)c(F)cc2N2CCN(C)CC2)=CN1.C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3cnc(C#N)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.
What is the InChIKey of N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is RIWFCXFDHLCFGW-JJXUAGIWSA-N. The full InChI is InChI=1S/C31H35F4N5O2.C29H31F4N5O3.C26H25F4N7O/c1-19-13-26(31(33,34)35)25(16-36-19)30(41)37-28-14-24(22-5-7-23(8-6-22)39-9-11-42-12-10-39)27(32)15-29(28)40-17-20(2)38(4)21(3)18-40;1-18-13-23(29(31,32)33)22(17-34-18)28(39)36-25-14-21(24(30)15-26(25)38-9-7-37(2)8-10-38)19-3-4-27(35-16-19)41-20-5-11-40-12-6-20;1-14-5-20(26(28,29)30)19(11-32-14)25(38)35-22-6-18(17-9-33-24(8-31)34-10-17)21(27)7-23(22)37-12-15(2)36(4)16(3)13-37/h5-8,13-16,20-21,36H,1,9-12,17-18H2,2-4H3,(H,37,41);3-4,13-17,20,34H,1,5-12H2,2H3,(H,36,39);5-7,9-11,15-16,32H,1,12-13H2,2-4H3,(H,35,38)/t20-,21+;;15-,16+.
What are the key properties of N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1686.76 g/mol, XLogP of 14.02, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyanopyrimidin-5-yl)-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-2-(4-methylpiperazin-1-yl)-5-[6-(oxan-4-yloxy)-3-pyridinyl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 160638580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).