1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

C23H19F6N5O — CID 43992587

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (PubChem CID 43992587) has the molecular formula C23H19F6N5O and a molecular weight of 495.43 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
• PubChem CID: 43992587
• Molecular Formula: C23H19F6N5O
• Molecular Weight: 495.43 g/mol
• Exact Mass: 495.15
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea
• SMILES: O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H19F6N5O/c24-22(25,26)15-11-16(23(27,28)29)13-18(12-15)31-21(35)30-17-5-3-14(4-6-17)19-7-8-20(33-32-19)34-9-1-2-10-34/h3-8,11-13H,1-2,9-10H2,(H2,30,31,35)
• InChIKey: VADGZXLUCDSYSH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.43
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea (CID 43992587) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?

The InChIKey is VADGZXLUCDSYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6N5O/c24-22(25,26)15-11-16(23(27,28)29)13-18(12-15)31-21(35)30-17-5-3-14(4-6-17)19-7-8-20(33-32-19)34-9-1-2-10-34/h3-8,11-13H,1-2,9-10H2,(H2,30,31,35).

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea has a molecular weight of 495.43 g/mol, XLogP of 6.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]urea is sourced from PubChem (CID 43992587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).