N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide

C23H24F5N7O2 — CID 146440844

About N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide

N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 146440844) has the molecular formula C23H24F5N7O2 and a molecular weight of 525.48 g/mol. Its IUPAC name is N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
• PubChem CID: 146440844
• Molecular Formula: C23H24F5N7O2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
• SMILES: O=C(NC1CCC(Nc2nc(Nc3cc(F)cc(F)c3)ncc2-c2cnn(CCO)c2)CC1)C(F)(F)F
• InChI: InChI=1S/C23H24F5N7O2/c24-14-7-15(25)9-18(8-14)33-22-29-11-19(13-10-30-35(12-13)5-6-36)20(34-22)31-16-1-3-17(4-2-16)32-21(37)23(26,27)28/h7-12,16-17,36H,1-6H2,(H,32,37)(H2,29,31,33,34)
• InChIKey: JTWJBADLHDCZDM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 116.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (CID 146440844) is N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is O=C(NC1CCC(Nc2nc(Nc3cc(F)cc(F)c3)ncc2-c2cnn(CCO)c2)CC1)C(F)(F)F.

What is the InChIKey of N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?

The InChIKey is JTWJBADLHDCZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N7O2/c24-14-7-15(25)9-18(8-14)33-22-29-11-19(13-10-30-35(12-13)5-6-36)20(34-22)31-16-1-3-17(4-2-16)32-21(37)23(26,27)28/h7-12,16-17,36H,1-6H2,(H,32,37)(H2,29,31,33,34).

What are the key properties of N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?

N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 525.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 146440844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).