N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

C33H43F4N7O3S — CID 138578347

About N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide

N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138578347) has the molecular formula C33H43F4N7O3S and a molecular weight of 693.81 g/mol. Its IUPAC name is N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
• PubChem CID: 138578347
• Molecular Formula: C33H43F4N7O3S
• Molecular Weight: 693.81 g/mol
• Exact Mass: 693.31
• IUPAC Name: N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(-c3nc(N4CCOCC4)ncc3F)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C33H43F4N7O3S/c1-21-19-44(20-22(2)42(21)3)28-8-7-23(30-26(34)18-39-32(41-30)43-9-11-46-12-10-43)15-27(28)40-31(45)24-17-38-29(16-25(24)33(35,36)37)47-13-14-48(4,5)6/h7-8,15-18,21-22H,9-14,19-20H2,1-6H3,(H,40,45)/t21-,22+
• InChIKey: TUSCUBZVHTVWIO-SZPZYZBQSA-N
• XLogP: 5.39
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.81
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?

The IUPAC name of N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138578347) is N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?

The canonical SMILES for N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is C[C@@H]1CN(c2ccc(-c3nc(N4CCOCC4)ncc3F)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?

The InChIKey is TUSCUBZVHTVWIO-SZPZYZBQSA-N. The full InChI is InChI=1S/C33H43F4N7O3S/c1-21-19-44(20-22(2)42(21)3)28-8-7-23(30-26(34)18-39-32(41-30)43-9-11-46-12-10-43)15-27(28)40-31(45)24-17-38-29(16-25(24)33(35,36)37)47-13-14-48(4,5)6/h7-8,15-18,21-22H,9-14,19-20H2,1-6H3,(H,40,45)/t21-,22+.

What are the key properties of N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide?

N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 693.81 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138578347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).