4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C88H101F11N18O7 — CID 161383828

About 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 161383828) has the molecular formula C88H101F11N18O7 and a molecular weight of 1731.87 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 161383828
• Molecular Formula: C88H101F11N18O7
• Molecular Weight: 1731.87 g/mol
• Exact Mass: 1730.79
• IUPAC Name: 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: C=C1C=C(C(F)(F)F)C(C(=O)Nc2cc(-c3ccc(N4CCOCC4)nc3)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(OCCOC)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)=CN1C
• InChI: InChI=1S/C30H34F4N6O2.C29H33F4N5O3.C29H34F3N7O2/c1-18-11-24(30(32,33)34)23(15-35-18)29(41)37-26-12-22(21-5-6-28(36-14-21)39-7-9-42-10-8-39)25(31)13-27(26)40-16-19(2)38(4)20(3)17-40;1-17-10-23(29(31,32)33)22(14-34-17)28(39)36-25-11-21(20-6-7-27(35-13-20)41-9-8-40-5)24(30)12-26(25)38-15-18(2)37(4)19(3)16-38;1-18-11-22(27(31)32)23(17-37(18)4)28(40)35-25-12-21(20-14-33-29(34-15-20)38-7-9-41-10-8-38)24(30)13-26(25)39-6-5-36(3)19(2)16-39/h5-6,11-15,19-20,35H,1,7-10,16-17H2,2-4H3,(H,37,41);6-7,10-14,18-19,34H,1,8-9,15-16H2,2-5H3,(H,36,39);11-15,17,19,27H,1,5-10,16H2,2-4H3,(H,35,40)/t19-,20+;18-,19+;19-/m..0/s1
• InChIKey: VSBNECZPCYIDOY-QCISYXDGSA-N
• XLogP: 13.28
• TPSA: 229.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.87
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 161383828) is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-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)nc3)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(OCCOC)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)=CN1.C=C1C=C(C(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)=CN1C.

What is the InChIKey of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is VSBNECZPCYIDOY-QCISYXDGSA-N. The full InChI is InChI=1S/C30H34F4N6O2.C29H33F4N5O3.C29H34F3N7O2/c1-18-11-24(30(32,33)34)23(15-35-18)29(41)37-26-12-22(21-5-6-28(36-14-21)39-7-9-42-10-8-39)25(31)13-27(26)40-16-19(2)38(4)20(3)17-40;1-17-10-23(29(31,32)33)22(14-34-17)28(39)36-25-11-21(20-6-7-27(35-13-20)41-9-8-40-5)24(30)12-26(25)38-15-18(2)37(4)19(3)16-38;1-18-11-22(27(31)32)23(17-37(18)4)28(40)35-25-12-21(20-14-33-29(34-15-20)38-7-9-41-10-8-38)24(30)13-26(25)39-6-5-36(3)19(2)16-39/h5-6,11-15,19-20,35H,1,7-10,16-17H2,2-4H3,(H,37,41);6-7,10-14,18-19,34H,1,8-9,15-16H2,2-5H3,(H,36,39);11-15,17,19,27H,1,5-10,16H2,2-4H3,(H,35,40)/t19-,20+;18-,19+;19-/m..0/s1.

What are the key properties of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 1731.87 g/mol, XLogP of 13.28, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide;N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide;N-[4-fluoro-5-(6-morpholin-4-yl-3-pyridinyl)-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 161383828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).