4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide

C32H28ClF4N9O3 — CID 175374093

About 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide (PubChem CID 175374093) has the molecular formula C32H28ClF4N9O3 and a molecular weight of 698.08 g/mol. Its IUPAC name is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide
• PubChem CID: 175374093
• Molecular Formula: C32H28ClF4N9O3
• Molecular Weight: 698.08 g/mol
• Exact Mass: 697.19
• IUPAC Name: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide
• SMILES: N#CN/C(=N\CCCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)Nc1ccnc(F)c1
• InChI: InChI=1S/C32H28ClF4N9O3/c33-26-9-6-21(16-25(26)32(35,36)37)46-31(48)45-20-4-7-23(8-5-20)49-24-11-15-39-27(18-24)29(47)41-12-2-1-3-13-42-30(43-19-38)44-22-10-14-40-28(34)17-22/h4-11,14-18H,1-3,12-13H2,(H,41,47)(H2,45,46,48)(H2,40,42,43,44)
• InChIKey: BXMCMXXVNVJJOW-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 165.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.08
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide (CID 175374093) is 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide is N#CN/C(=N\CCCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)Nc1ccnc(F)c1.

What is the InChIKey of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide?

The InChIKey is BXMCMXXVNVJJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF4N9O3/c33-26-9-6-21(16-25(26)32(35,36)37)46-31(48)45-20-4-7-23(8-5-20)49-24-11-15-39-27(18-24)29(47)41-12-2-1-3-13-42-30(43-19-38)44-22-10-14-40-28(34)17-22/h4-11,14-18H,1-3,12-13H2,(H,41,47)(H2,45,46,48)(H2,40,42,43,44).

What are the key properties of 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide?

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide has a molecular weight of 698.08 g/mol, XLogP of 7.16, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[5-[[(cyanoamino)-[(2-fluoro-4-pyridinyl)amino]methylidene]amino]pentyl]pyridine-2-carboxamide is sourced from PubChem (CID 175374093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).