1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea

C22H22F5N5O — CID 156574301

About 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea

1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea (PubChem CID 156574301) has the molecular formula C22H22F5N5O and a molecular weight of 467.44 g/mol. Its IUPAC name is 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea
• PubChem CID: 156574301
• Molecular Formula: C22H22F5N5O
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea
• SMILES: Cc1cc(NC(=O)Nc2c[nH]c3cc(F)c(F)cc23)cnc1C1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C22H22F5N5O/c1-12-6-14(9-29-20(12)13-2-4-32(5-3-13)11-22(25,26)27)30-21(33)31-19-10-28-18-8-17(24)16(23)7-15(18)19/h6-10,13,28H,2-5,11H2,1H3,(H2,30,31,33)
• InChIKey: DTHFYSAFFLGRHZ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea (CID 156574301) is 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2c[nH]c3cc(F)c(F)cc23)cnc1C1CCN(CC(F)(F)F)CC1.

What is the InChIKey of 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea?

The InChIKey is DTHFYSAFFLGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F5N5O/c1-12-6-14(9-29-20(12)13-2-4-32(5-3-13)11-22(25,26)27)30-21(33)31-19-10-28-18-8-17(24)16(23)7-15(18)19/h6-10,13,28H,2-5,11H2,1H3,(H2,30,31,33).

What are the key properties of 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea?

1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea has a molecular weight of 467.44 g/mol, XLogP of 5.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6-difluoro-1H-indol-3-yl)-3-[5-methyl-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]urea is sourced from PubChem (CID 156574301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).