N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

C34H32ClF3N6O4 — CID 175374182

About N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 175374182) has the molecular formula C34H32ClF3N6O4 and a molecular weight of 681.12 g/mol. Its IUPAC name is N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• PubChem CID: 175374182
• Molecular Formula: C34H32ClF3N6O4
• Molecular Weight: 681.12 g/mol
• Exact Mass: 680.21
• IUPAC Name: N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
• SMILES: Nc1ccc(C=CC(=O)CCCCCCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1
• InChI: InChI=1S/C34H32ClF3N6O4/c35-29-14-10-24(19-28(29)34(36,37)38)44-33(47)43-23-8-12-26(13-9-23)48-27-16-18-40-30(20-27)32(46)41-17-4-2-1-3-5-25(45)11-6-22-7-15-31(39)42-21-22/h6-16,18-21H,1-5,17H2,(H2,39,42)(H,41,46)(H2,43,44,47)
• InChIKey: CKTOJHXZODZONM-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 148.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.12
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The IUPAC name of N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 175374182) is N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

What is the SMILES notation for N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The canonical SMILES for N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is Nc1ccc(C=CC(=O)CCCCCCNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cn1.

What is the InChIKey of N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

The InChIKey is CKTOJHXZODZONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N6O4/c35-29-14-10-24(19-28(29)34(36,37)38)44-33(47)43-23-8-12-26(13-9-23)48-27-16-18-40-30(20-27)32(46)41-17-4-2-1-3-5-25(45)11-6-22-7-15-31(39)42-21-22/h6-16,18-21H,1-5,17H2,(H2,39,42)(H,41,46)(H2,43,44,47).

What are the key properties of N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?

N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 681.12 g/mol, XLogP of 8.13, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-(6-amino-3-pyridinyl)-7-oxonon-8-enyl]-4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 175374182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).