1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol

C26H25F2N9O3S — CID 167426604

About 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol

1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol (PubChem CID 167426604) has the molecular formula C26H25F2N9O3S and a molecular weight of 581.61 g/mol. Its IUPAC name is 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol
• PubChem CID: 167426604
• Molecular Formula: C26H25F2N9O3S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.18
• IUPAC Name: 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol
• SMILES: Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(O)C(F)(F)C2)cn1
• InChI: InChI=1S/C26H25F2N9O3S/c1-35-14-17(11-31-35)2-3-18-12-30-24(10-21(18)36-9-7-22(38)26(27,28)16-36)33-23-6-8-29-25(34-23)19-13-32-37(15-19)41(39,40)20-4-5-20/h6,8,10-15,20,22,38H,4-5,7,9,16H2,1H3,(H,29,30,33,34)
• InChIKey: UCTVDPKJTRWNHQ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 143.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	2.16
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-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol?

The IUPAC name of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol (CID 167426604) is 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol.

What is the SMILES notation for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol?

The canonical SMILES for 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol is Cn1cc(C#Cc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2N2CCC(O)C(F)(F)C2)cn1.

What is the InChIKey of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol?

The InChIKey is UCTVDPKJTRWNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9O3S/c1-35-14-17(11-31-35)2-3-18-12-30-24(10-21(18)36-9-7-22(38)26(27,28)16-36)33-23-6-8-29-25(34-23)19-13-32-37(15-19)41(39,40)20-4-5-20/h6,8,10-15,20,22,38H,4-5,7,9,16H2,1H3,(H,29,30,33,34).

What are the key properties of 1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol?

1-[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol has a molecular weight of 581.61 g/mol, XLogP of 2.16, 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-methylpyrazol-4-yl)ethynyl]-4-pyridinyl]-3,3-difluoropiperidin-4-ol is sourced from PubChem (CID 167426604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).