2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine

C27H31F4N9O2S — CID 175837900

About 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine (PubChem CID 175837900) has the molecular formula C27H31F4N9O2S and a molecular weight of 621.67 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine
• PubChem CID: 175837900
• Molecular Formula: C27H31F4N9O2S
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.23
• IUPAC Name: 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine
• SMILES: NC1(c2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)C=C(NC2CCC(F)CC2)C(c2ccn(CCC(F)(F)F)n2)=CN1
• InChI: InChI=1S/C27H31F4N9O2S/c28-18-1-3-19(4-2-18)36-23-13-26(32,34-15-21(23)22-8-11-39(38-22)12-9-27(29,30)31)24-7-10-33-25(37-24)17-14-35-40(16-17)43(41,42)20-5-6-20/h7-8,10-11,13-16,18-20,34,36H,1-6,9,12,32H2
• InChIKey: QVKQXBWGWPHXFU-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 145.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine?

The IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine (CID 175837900) is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine.

What is the SMILES notation for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine?

The canonical SMILES for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine is NC1(c2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)C=C(NC2CCC(F)CC2)C(c2ccn(CCC(F)(F)F)n2)=CN1.

What is the InChIKey of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine?

The InChIKey is QVKQXBWGWPHXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N9O2S/c28-18-1-3-19(4-2-18)36-23-13-26(32,34-15-21(23)22-8-11-39(38-22)12-9-27(29,30)31)24-7-10-33-25(37-24)17-14-35-40(16-17)43(41,42)20-5-6-20/h7-8,10-11,13-16,18-20,34,36H,1-6,9,12,32H2.

What are the key properties of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine?

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine has a molecular weight of 621.67 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]-1H-pyridine-2,4-diamine is sourced from PubChem (CID 175837900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).