N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C27H25F3N10O2 — CID 170628375

About N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 170628375) has the molecular formula C27H25F3N10O2 and a molecular weight of 578.56 g/mol. Its IUPAC name is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• PubChem CID: 170628375
• Molecular Formula: C27H25F3N10O2
• Molecular Weight: 578.56 g/mol
• Exact Mass: 578.21
• IUPAC Name: N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCN(c2ccnc(C#CCNC(=O)c3ccn(CC(F)(F)F)n3)n2)CC1
• InChI: InChI=1S/C27H25F3N10O2/c28-27(29,30)17-40-11-8-19(37-40)26(42)33-9-3-6-23-32-10-7-24(34-23)39-14-12-38(13-15-39)21-16-20(35-36-25(21)31)18-4-1-2-5-22(18)41/h1-2,4-5,7-8,10-11,16,41H,9,12-15,17H2,(H2,31,36)(H,33,42)
• InChIKey: CJVWBQACYJXGKR-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.56
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 170628375) is N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is Nc1nnc(-c2ccccc2O)cc1N1CCN(c2ccnc(C#CCNC(=O)c3ccn(CC(F)(F)F)n3)n2)CC1.

What is the InChIKey of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

The InChIKey is CJVWBQACYJXGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N10O2/c28-27(29,30)17-40-11-8-19(37-40)26(42)33-9-3-6-23-32-10-7-24(34-23)39-14-12-38(13-15-39)21-16-20(35-36-25(21)31)18-4-1-2-5-22(18)41/h1-2,4-5,7-8,10-11,16,41H,9,12-15,17H2,(H2,31,36)(H,33,42).

What are the key properties of N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?

N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 578.56 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]pyrimidin-2-yl]prop-2-ynyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170628375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).