N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide

C24H27F4N7O2 — CID 71194504

About N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide

N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide (PubChem CID 71194504) has the molecular formula C24H27F4N7O2 and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide
• PubChem CID: 71194504
• Molecular Formula: C24H27F4N7O2
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide
• SMILES: CCCCC1(F)CN(c2cc(Nc3cc(C)[nH]n3)nc(Oc3ccc(NC(=O)CC(F)(F)F)cc3)n2)C1
• InChI: InChI=1S/C24H27F4N7O2/c1-3-4-9-23(25)13-35(14-23)20-11-18(30-19-10-15(2)33-34-19)31-22(32-20)37-17-7-5-16(6-8-17)29-21(36)12-24(26,27)28/h5-8,10-11H,3-4,9,12-14H2,1-2H3,(H,29,36)(H2,30,31,32,33,34)
• InChIKey: SHUOCWKPRCYKLT-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide (CID 71194504) is N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide is CCCCC1(F)CN(c2cc(Nc3cc(C)[nH]n3)nc(Oc3ccc(NC(=O)CC(F)(F)F)cc3)n2)C1.

What is the InChIKey of N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide?

The InChIKey is SHUOCWKPRCYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N7O2/c1-3-4-9-23(25)13-35(14-23)20-11-18(30-19-10-15(2)33-34-19)31-22(32-20)37-17-7-5-16(6-8-17)29-21(36)12-24(26,27)28/h5-8,10-11H,3-4,9,12-14H2,1-2H3,(H,29,36)(H2,30,31,32,33,34).

What are the key properties of N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide?

N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide has a molecular weight of 521.52 g/mol, XLogP of 5.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-butyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 71194504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).