5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C17H13Cl2F4N5 — CID 142844280

About 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 142844280) has the molecular formula C17H13Cl2F4N5 and a molecular weight of 434.22 g/mol. Its IUPAC name is 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 142844280
• Molecular Formula: C17H13Cl2F4N5
• Molecular Weight: 434.22 g/mol
• Exact Mass: 433.05
• IUPAC Name: 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: C/N=C/c1cnn2c(N[C@@H](C)C(F)(F)F)c(-c3c(F)cccc3Cl)c(Cl)nc12
• InChI: InChI=1S/C17H13Cl2F4N5/c1-8(17(21,22)23)26-16-13(12-10(18)4-3-5-11(12)20)14(19)27-15-9(6-24-2)7-25-28(15)16/h3-8,26H,1-2H3/b24-6+/t8-/m0/s1
• InChIKey: ACBCLDWSVYMNJW-ODMHIGEESA-N
• XLogP: 5.25
• TPSA: 54.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.22
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 142844280) is 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is C/N=C/c1cnn2c(N[C@@H](C)C(F)(F)F)c(-c3c(F)cccc3Cl)c(Cl)nc12.

What is the InChIKey of 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is ACBCLDWSVYMNJW-ODMHIGEESA-N. The full InChI is InChI=1S/C17H13Cl2F4N5/c1-8(17(21,22)23)26-16-13(12-10(18)4-3-5-11(12)20)14(19)27-15-9(6-24-2)7-25-28(15)16/h3-8,26H,1-2H3/b24-6+/t8-/m0/s1.

What are the key properties of 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 434.22 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-(2-chloro-6-fluorophenyl)-3-(methyliminomethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 142844280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).