N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide

C30H34F3N7O4S — CID 178149059

About N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide

N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide (PubChem CID 178149059) has the molecular formula C30H34F3N7O4S and a molecular weight of 645.71 g/mol. Its IUPAC name is N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide
• PubChem CID: 178149059
• Molecular Formula: C30H34F3N7O4S
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.23
• IUPAC Name: N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide
• SMILES: C=CC(=O)N1CCN(C[C@H](Oc2cnc(C(=O)Nc3ncc(C(=O)N(C)C)cc3C)c(C)c2)c2nc(C(F)(F)F)cs2)C[C@H]1C
• InChI: InChI=1S/C30H34F3N7O4S/c1-7-24(41)40-9-8-39(14-19(40)4)15-22(28-36-23(16-45-28)30(31,32)33)44-21-11-17(2)25(34-13-21)27(42)37-26-18(3)10-20(12-35-26)29(43)38(5)6/h7,10-13,16,19,22H,1,8-9,14-15H2,2-6H3,(H,35,37,42)/t19-,22+/m1/s1
• InChIKey: ZDSYYTFGHSSXFH-KNQAVFIVSA-N
• XLogP: 4.36
• TPSA: 120.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide?

The IUPAC name of N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide (CID 178149059) is N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide?

The canonical SMILES for N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide is C=CC(=O)N1CCN(C[C@H](Oc2cnc(C(=O)Nc3ncc(C(=O)N(C)C)cc3C)c(C)c2)c2nc(C(F)(F)F)cs2)C[C@H]1C.

What is the InChIKey of N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide?

The InChIKey is ZDSYYTFGHSSXFH-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H34F3N7O4S/c1-7-24(41)40-9-8-39(14-19(40)4)15-22(28-36-23(16-45-28)30(31,32)33)44-21-11-17(2)25(34-13-21)27(42)37-26-18(3)10-20(12-35-26)29(43)38(5)6/h7,10-13,16,19,22H,1,8-9,14-15H2,2-6H3,(H,35,37,42)/t19-,22+/m1/s1.

What are the key properties of N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide?

N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide has a molecular weight of 645.71 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,5-trimethyl-6-[[3-methyl-5-[(1S)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethoxy]pyridine-2-carbonyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 178149059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).