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

C32H42F3N7O3S — CID 138551611

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (PubChem CID 138551611) has the molecular formula C32H42F3N7O3S and a molecular weight of 661.80 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
• PubChem CID: 138551611
• Molecular Formula: C32H42F3N7O3S
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.30
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2ccc(-c3nccc(N4CCOCC4)n3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C32H42F3N7O3S/c1-22-21-42(11-10-40(22)2)27-7-6-23(30-36-9-8-28(39-30)41-12-14-44-15-13-41)18-26(27)38-31(43)24-20-37-29(19-25(24)32(33,34)35)45-16-17-46(3,4)5/h6-9,18-20,22H,10-17,21H2,1-5H3,(H,38,43)/t22-/m0/s1
• InChIKey: COASCBMXSLHHAJ-QFIPXVFZSA-N
• XLogP: 4.86
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide (CID 138551611) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is C[C@H]1CN(c2ccc(-c3nccc(N4CCOCC4)n3)cc2NC(=O)c2cnc(OCCS(C)(C)C)cc2C(F)(F)F)CCN1C.

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

The InChIKey is COASCBMXSLHHAJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H42F3N7O3S/c1-22-21-42(11-10-40(22)2)27-7-6-23(30-36-9-8-28(39-30)41-12-14-44-15-13-41)18-26(27)38-31(43)24-20-37-29(19-25(24)32(33,34)35)45-16-17-46(3,4)5/h6-9,18-20,22H,10-17,21H2,1-5H3,(H,38,43)/t22-/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide has a molecular weight of 661.80 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(4-morpholin-4-ylpyrimidin-2-yl)phenyl]-4-(trifluoromethyl)-6-[2-(trimethyl-λ4-sulfanyl)ethoxy]pyridine-3-carboxamide is sourced from PubChem (CID 138551611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).