3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide

C29H30F3N7O2 — CID 10188014

About 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide

3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 10188014) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 10188014
• Molecular Formula: C29H30F3N7O2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.24
• IUPAC Name: 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1
• InChI: InChI=1S/C29H30F3N7O2/c1-41-27-10-8-23(18-34-27)35-26-17-22(37-38-26)6-5-19-3-2-4-20(15-19)28(40)36-21-7-9-25(24(16-21)29(30,31)32)39-13-11-33-12-14-39/h2-4,7-10,15-18,33H,5-6,11-14H2,1H3,(H,36,40)(H2,35,37,38)
• InChIKey: QZWZUYUZAKOUIZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide (CID 10188014) is 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide is COc1ccc(Nc2cc(CCc3cccc(C(=O)Nc4ccc(N5CCNCC5)c(C(F)(F)F)c4)c3)[nH]n2)cn1.

What is the InChIKey of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is QZWZUYUZAKOUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-41-27-10-8-23(18-34-27)35-26-17-22(37-38-26)6-5-19-3-2-4-20(15-19)28(40)36-21-7-9-25(24(16-21)29(30,31)32)39-13-11-33-12-14-39/h2-4,7-10,15-18,33H,5-6,11-14H2,1H3,(H,36,40)(H2,35,37,38).

What are the key properties of 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide?

3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 565.60 g/mol, XLogP of 5.02, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(6-methoxy-3-pyridinyl)amino]-1H-pyrazol-5-yl]ethyl]-N-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 10188014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).