1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol

C27H26F3N9O3S — CID 167427223

About 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol

1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol (PubChem CID 167427223) has the molecular formula C27H26F3N9O3S and a molecular weight of 613.63 g/mol. Its IUPAC name is 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol
• PubChem CID: 167427223
• Molecular Formula: C27H26F3N9O3S
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.18
• IUPAC Name: 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol
• SMILES: Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(O)CC2)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H26F3N9O3S/c1-37-15-18(25(36-37)27(28,29)30)3-2-17-13-32-24(12-22(17)38-10-7-20(40)8-11-38)34-23-6-9-31-26(35-23)19-14-33-39(16-19)43(41,42)21-4-5-21/h6,9,12-16,20-21,40H,4-5,7-8,10-11H2,1H3,(H,31,32,34,35)
• InChIKey: GMRYUYCCWVEOKD-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?

The IUPAC name of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol (CID 167427223) is 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol.

What is the SMILES notation for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?

The canonical SMILES for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol is Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(O)CC2)c(C(F)(F)F)n1.

What is the InChIKey of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?

The InChIKey is GMRYUYCCWVEOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O3S/c1-37-15-18(25(36-37)27(28,29)30)3-2-17-13-32-24(12-22(17)38-10-7-20(40)8-11-38)34-23-6-9-31-26(35-23)19-14-33-39(16-19)43(41,42)21-4-5-21/h6,9,12-16,20-21,40H,4-5,7-8,10-11H2,1H3,(H,31,32,34,35).

What are the key properties of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol?

1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol has a molecular weight of 613.63 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 167427223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).