N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide

C28H23F4N7O2 — CID 175521085

About N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide

N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide (PubChem CID 175521085) has the molecular formula C28H23F4N7O2 and a molecular weight of 565.53 g/mol. Its IUPAC name is N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide
• PubChem CID: 175521085
• Molecular Formula: C28H23F4N7O2
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.18
• IUPAC Name: N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide
• SMILES: CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(-c3cn(C(F)C(F)F)c4ncnc(N)c34)cc2)n1
• InChI: InChI=1S/C28H23F4N7O2/c1-14(2)39-12-20(16-3-7-17(29)8-4-16)23(40)22(37-39)28(41)36-18-9-5-15(6-10-18)19-11-38(25(32)24(30)31)27-21(19)26(33)34-13-35-27/h3-14,24-25H,1-2H3,(H,36,41)(H2,33,34,35)
• InChIKey: NVTCIMSXEBCODL-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

The IUPAC name of N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide (CID 175521085) is N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide is CC(C)n1cc(-c2ccc(F)cc2)c(=O)c(C(=O)Nc2ccc(-c3cn(C(F)C(F)F)c4ncnc(N)c34)cc2)n1.

What is the InChIKey of N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

The InChIKey is NVTCIMSXEBCODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N7O2/c1-14(2)39-12-20(16-3-7-17(29)8-4-16)23(40)22(37-39)28(41)36-18-9-5-15(6-10-18)19-11-38(25(32)24(30)31)27-21(19)26(33)34-13-35-27/h3-14,24-25H,1-2H3,(H,36,41)(H2,33,34,35).

What are the key properties of N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide?

N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide has a molecular weight of 565.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-(1,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridazine-3-carboxamide is sourced from PubChem (CID 175521085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).