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

C24H26F3N9O2S — CID 167426127

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine (PubChem CID 167426127) has the molecular formula C24H26F3N9O2S and a molecular weight of 561.59 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine
• PubChem CID: 167426127
• Molecular Formula: C24H26F3N9O2S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.19
• IUPAC Name: 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine
• SMILES: CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1ccn(CCC(F)(F)F)n1
• InChI: InChI=1S/C24H26F3N9O2S/c1-15(2)31-20-11-22(29-13-18(20)19-6-9-35(34-19)10-7-24(25,26)27)32-21-5-8-28-23(33-21)16-12-30-36(14-16)39(37,38)17-3-4-17/h5-6,8-9,11-15,17H,3-4,7,10H2,1-2H3,(H2,28,29,31,32,33)
• InChIKey: JXNYXWVCLVDMDV-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine (CID 167426127) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine.

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

The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine is CC(C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1ccn(CCC(F)(F)F)n1.

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

The InChIKey is JXNYXWVCLVDMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N9O2S/c1-15(2)31-20-11-22(29-13-18(20)19-6-9-35(34-19)10-7-24(25,26)27)32-21-5-8-28-23(33-21)16-12-30-36(14-16)39(37,38)17-3-4-17/h5-6,8-9,11-15,17H,3-4,7,10H2,1-2H3,(H2,28,29,31,32,33).

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine has a molecular weight of 561.59 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-propan-2-yl-5-[1-(3,3,3-trifluoropropyl)pyrazol-3-yl]pyridine-2,4-diamine is sourced from PubChem (CID 167426127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).