1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea

C17H10Cl2F6N6O — CID 3838553

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea (PubChem CID 3838553) has the molecular formula C17H10Cl2F6N6O and a molecular weight of 499.20 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea
• PubChem CID: 3838553
• Molecular Formula: C17H10Cl2F6N6O
• Molecular Weight: 499.20 g/mol
• Exact Mass: 498.02
• IUPAC Name: 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea
• SMILES: O=C(NNc1ncc(C(F)(F)F)cc1Cl)Nc1cccn1-c1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C17H10Cl2F6N6O/c18-10-4-8(16(20,21)22)6-26-13(10)29-30-15(32)28-12-2-1-3-31(12)14-11(19)5-9(7-27-14)17(23,24)25/h1-7H,(H,26,29)(H2,28,30,32)
• InChIKey: ZANUHQRDRUXRCO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 83.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.20
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea?

The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea (CID 3838553) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea.

What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea?

The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea is O=C(NNc1ncc(C(F)(F)F)cc1Cl)Nc1cccn1-c1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea?

The InChIKey is ZANUHQRDRUXRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2F6N6O/c18-10-4-8(16(20,21)22)6-26-13(10)29-30-15(32)28-12-2-1-3-31(12)14-11(19)5-9(7-27-14)17(23,24)25/h1-7H,(H,26,29)(H2,28,30,32).

What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea?

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea has a molecular weight of 499.20 g/mol, XLogP of 5.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea is sourced from PubChem (CID 3838553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).