N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C28H28F3N9O — CID 122525788

About N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 122525788) has the molecular formula C28H28F3N9O and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 122525788
• Molecular Formula: C28H28F3N9O
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1)c1cccnc1C(F)(F)F
• InChI: InChI=1S/C28H28F3N9O/c29-28(30,31)25-21(2-1-10-32-25)26(41)34-20-7-3-18(4-8-20)17-39-12-14-40(15-13-39)27-33-11-9-23(36-27)35-24-16-22(37-38-24)19-5-6-19/h1-4,7-11,16,19H,5-6,12-15,17H2,(H,34,41)(H2,33,35,36,37,38)
• InChIKey: TWHXYBYBPCEBDJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 122525788) is N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1ccc(CN2CCN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC2)cc1)c1cccnc1C(F)(F)F.

What is the InChIKey of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is TWHXYBYBPCEBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N9O/c29-28(30,31)25-21(2-1-10-32-25)26(41)34-20-7-3-18(4-8-20)17-39-12-14-40(15-13-39)27-33-11-9-23(36-27)35-24-16-22(37-38-24)19-5-6-19/h1-4,7-11,16,19H,5-6,12-15,17H2,(H,34,41)(H2,33,35,36,37,38).

What are the key properties of N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 563.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 122525788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).