N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide

C30H31F3N6O3 — CID 171351154

About N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide

N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide (PubChem CID 171351154) has the molecular formula C30H31F3N6O3 and a molecular weight of 580.61 g/mol. Its IUPAC name is N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide.

Molecular Properties

• Compound Name: N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide
• PubChem CID: 171351154
• Molecular Formula: C30H31F3N6O3
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.24
• IUPAC Name: N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide
• SMILES: CC#CC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(C)c2)cn1
• InChI: InChI=1S/C30H31F3N6O3/c1-4-5-28(40)37-27-11-9-24(18-34-27)42-23-8-10-26(20(2)16-23)36-29(41)35-22-7-6-21(25(17-22)30(31,32)33)19-39-14-12-38(3)13-15-39/h6-11,16-18H,12-15,19H2,1-3H3,(H,34,37,40)(H2,35,36,41)
• InChIKey: LZLPOZLPCFKHGA-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide?

The IUPAC name of N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide (CID 171351154) is N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide.

What is the SMILES notation for N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide?

The canonical SMILES for N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide is CC#CC(=O)Nc1ccc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c(C)c2)cn1.

What is the InChIKey of N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide?

The InChIKey is LZLPOZLPCFKHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O3/c1-4-5-28(40)37-27-11-9-24(18-34-27)42-23-8-10-26(20(2)16-23)36-29(41)35-22-7-6-21(25(17-22)30(31,32)33)19-39-14-12-38(3)13-15-39/h6-11,16-18H,12-15,19H2,1-3H3,(H,34,37,40)(H2,35,36,41).

What are the key properties of N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide?

N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide has a molecular weight of 580.61 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-methyl-4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-2-pyridinyl]but-2-ynamide is sourced from PubChem (CID 171351154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).