1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea

C30H22F4N8O3S — CID 118030893

About 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea

1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea (PubChem CID 118030893) has the molecular formula C30H22F4N8O3S and a molecular weight of 650.62 g/mol. Its IUPAC name is 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
• PubChem CID: 118030893
• Molecular Formula: C30H22F4N8O3S
• Molecular Weight: 650.62 g/mol
• Exact Mass: 650.15
• IUPAC Name: 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea
• SMILES: O=C(Nc1cnc(Oc2ccc(-c3cnc(N4CCCC4=O)s3)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccc(CF)nc1
• InChI: InChI=1S/C30H22F4N8O3S/c31-11-20-6-3-18(12-35-20)26-23(10-19(13-36-26)30(32,33)34)41-27(44)40-21-14-37-28(38-15-21)45-22-7-4-17(5-8-22)24-16-39-29(46-24)42-9-1-2-25(42)43/h3-8,10,12-16H,1-2,9,11H2,(H2,40,41,44)
• InChIKey: VACCUKHHPGHREI-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 135.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.62
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?

The IUPAC name of 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea (CID 118030893) is 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea.

What is the SMILES notation for 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?

The canonical SMILES for 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea is O=C(Nc1cnc(Oc2ccc(-c3cnc(N4CCCC4=O)s3)cc2)nc1)Nc1cc(C(F)(F)F)cnc1-c1ccc(CF)nc1.

What is the InChIKey of 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?

The InChIKey is VACCUKHHPGHREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F4N8O3S/c31-11-20-6-3-18(12-35-20)26-23(10-19(13-36-26)30(32,33)34)41-27(44)40-21-14-37-28(38-15-21)45-22-7-4-17(5-8-22)24-16-39-29(46-24)42-9-1-2-25(42)43/h3-8,10,12-16H,1-2,9,11H2,(H2,40,41,44).

What are the key properties of 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea?

1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea has a molecular weight of 650.62 g/mol, XLogP of 7.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-(fluoromethyl)-3-pyridinyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[2-[4-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-5-yl]phenoxy]pyrimidin-5-yl]urea is sourced from PubChem (CID 118030893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).