[5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone

C25H27F5N6O2 — CID 162573144

About [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone

[5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone (PubChem CID 162573144) has the molecular formula C25H27F5N6O2 and a molecular weight of 538.52 g/mol. Its IUPAC name is [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone
• PubChem CID: 162573144
• Molecular Formula: C25H27F5N6O2
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.21
• IUPAC Name: [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone
• SMILES: COc1nc(NCC2C(C)CC(F)(F)CN2C(=O)c2nn(C)cc2-c2cccc(C)c2)ncc1C(F)(F)F
• InChI: InChI=1S/C25H27F5N6O2/c1-14-6-5-7-16(8-14)17-12-35(3)34-20(17)22(37)36-13-24(26,27)9-15(2)19(36)11-32-23-31-10-18(25(28,29)30)21(33-23)38-4/h5-8,10,12,15,19H,9,11,13H2,1-4H3,(H,31,32,33)
• InChIKey: HVBMQVLQWVHRBM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?

The IUPAC name of [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone (CID 162573144) is [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone.

What is the SMILES notation for [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?

The canonical SMILES for [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone is COc1nc(NCC2C(C)CC(F)(F)CN2C(=O)c2nn(C)cc2-c2cccc(C)c2)ncc1C(F)(F)F.

What is the InChIKey of [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?

The InChIKey is HVBMQVLQWVHRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5N6O2/c1-14-6-5-7-16(8-14)17-12-35(3)34-20(17)22(37)36-13-24(26,27)9-15(2)19(36)11-32-23-31-10-18(25(28,29)30)21(33-23)38-4/h5-8,10,12,15,19H,9,11,13H2,1-4H3,(H,31,32,33).

What are the key properties of [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone?

[5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone has a molecular weight of 538.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-difluoro-2-[[[4-methoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-methylpiperidin-1-yl]-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 162573144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).