N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide

C23H24Cl2F3N7O — CID 162615055

About N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide

N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide (PubChem CID 162615055) has the molecular formula C23H24Cl2F3N7O and a molecular weight of 542.39 g/mol. Its IUPAC name is N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide
• PubChem CID: 162615055
• Molecular Formula: C23H24Cl2F3N7O
• Molecular Weight: 542.39 g/mol
• Exact Mass: 541.14
• IUPAC Name: N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide
• SMILES: Cn1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2CCC[C@@H](NC(=O)C(F)(F)F)CC2)cn1
• InChI: InChI=1S/C23H24Cl2F3N7O/c1-35-12-13(10-30-35)19-11-29-22(33-18-8-14(24)7-15(25)9-18)34-20(19)31-16-3-2-4-17(6-5-16)32-21(36)23(26,27)28/h7-12,16-17H,2-6H2,1H3,(H,32,36)(H2,29,31,33,34)/t16-,17-/m1/s1
• InChIKey: RBLZFTIZQQDJRZ-IAGOWNOFSA-N
• XLogP: 5.72
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.39
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide (CID 162615055) is N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide is Cn1cc(-c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2N[C@@H]2CCC[C@@H](NC(=O)C(F)(F)F)CC2)cn1.

What is the InChIKey of N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide?

The InChIKey is RBLZFTIZQQDJRZ-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H24Cl2F3N7O/c1-35-12-13(10-30-35)19-11-29-22(33-18-8-14(24)7-15(25)9-18)34-20(19)31-16-3-2-4-17(6-5-16)32-21(36)23(26,27)28/h7-12,16-17H,2-6H2,1H3,(H,32,36)(H2,29,31,33,34)/t16-,17-/m1/s1.

What are the key properties of N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide?

N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide has a molecular weight of 542.39 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,4R)-4-[[2-(3,5-dichloroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]cycloheptyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 162615055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).