2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide

C26H30F4N8O — CID 159060680

About 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide

2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide (PubChem CID 159060680) has the molecular formula C26H30F4N8O and a molecular weight of 546.57 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide
• PubChem CID: 159060680
• Molecular Formula: C26H30F4N8O
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.25
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(C2=CN=NC2)CC1
• InChI: InChI=1S/C26H30F4N8O/c27-22-23(32-15-25(19-11-35-36-12-19)7-9-37(10-8-25)14-21(31)39)33-16-34-24(22)38(20-5-6-20)13-17-1-3-18(4-2-17)26(28,29)30/h1-4,11,16,20H,5-10,12-15H2,(H2,31,39)(H,32,33,34)
• InChIKey: JYKRYBVEVCVVGI-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 112.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide (CID 159060680) is 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide is NC(=O)CN1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(C2=CN=NC2)CC1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide?

The InChIKey is JYKRYBVEVCVVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4N8O/c27-22-23(32-15-25(19-11-35-36-12-19)7-9-37(10-8-25)14-21(31)39)33-16-34-24(22)38(20-5-6-20)13-17-1-3-18(4-2-17)26(28,29)30/h1-4,11,16,20H,5-10,12-15H2,(H2,31,39)(H,32,33,34).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide?

2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide has a molecular weight of 546.57 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(3H-pyrazol-4-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 159060680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).