1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

C33H39FN6O3 — CID 67022358

About 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea

1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 67022358) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
• PubChem CID: 67022358
• Molecular Formula: C33H39FN6O3
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.31
• IUPAC Name: 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
• SMILES: Cc1cc(Oc2ccc(N(C(N)=O)c3cc(C(C)(C)C)nn3-c3ccc(OCCC4CCNCC4)cc3)c(F)c2)ccn1
• InChI: InChI=1S/C33H39FN6O3/c1-22-19-27(13-17-37-22)43-26-9-10-29(28(34)20-26)39(32(35)41)31-21-30(33(2,3)4)38-40(31)24-5-7-25(8-6-24)42-18-14-23-11-15-36-16-12-23/h5-10,13,17,19-21,23,36H,11-12,14-16,18H2,1-4H3,(H2,35,41)
• InChIKey: UWJRELBUXUMGSH-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 67022358) is 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1cc(Oc2ccc(N(C(N)=O)c3cc(C(C)(C)C)nn3-c3ccc(OCCC4CCNCC4)cc3)c(F)c2)ccn1.

What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

The InChIKey is UWJRELBUXUMGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-22-19-27(13-17-37-22)43-26-9-10-29(28(34)20-26)39(32(35)41)31-21-30(33(2,3)4)38-40(31)24-5-7-25(8-6-24)42-18-14-23-11-15-36-16-12-23/h5-10,13,17,19-21,23,36H,11-12,14-16,18H2,1-4H3,(H2,35,41).

What are the key properties of 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?

1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 586.71 g/mol, XLogP of 6.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[4-(2-piperidin-4-ylethoxy)phenyl]pyrazol-5-yl]-1-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 67022358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).