N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H25F3N8O2S — CID 90275627

About N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90275627) has the molecular formula C28H25F3N8O2S and a molecular weight of 594.62 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 90275627
• Molecular Formula: C28H25F3N8O2S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.18
• IUPAC Name: N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(-n2nc(C3CCN(S(=O)c4cccc(C(F)(F)F)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1
• InChI: InChI=1S/C28H25F3N8O2S/c1-18-6-8-20(9-7-18)39-24(35-27(40)21-17-33-38-13-3-12-32-26(21)38)16-22(36-39)19-10-14-37(15-11-19)42(41)25-5-2-4-23(34-25)28(29,30)31/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,35,40)
• InChIKey: RFTLUELVTSBURW-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 110.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90275627) is N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-n2nc(C3CCN(S(=O)c4cccc(C(F)(F)F)n4)CC3)cc2NC(=O)c2cnn3cccnc23)cc1.

What is the InChIKey of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RFTLUELVTSBURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O2S/c1-18-6-8-20(9-7-18)39-24(35-27(40)21-17-33-38-13-3-12-32-26(21)38)16-22(36-39)19-10-14-37(15-11-19)42(41)25-5-2-4-23(34-25)28(29,30)31/h2-9,12-13,16-17,19H,10-11,14-15H2,1H3,(H,35,40).

What are the key properties of N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 594.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methylphenyl)-3-[1-[[6-(trifluoromethyl)-2-pyridinyl]sulfinyl]piperidin-4-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90275627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).