1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

C25H22ClF3N6O — CID 147337715

About 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one

1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (PubChem CID 147337715) has the molecular formula C25H22ClF3N6O and a molecular weight of 514.94 g/mol. Its IUPAC name is 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
• PubChem CID: 147337715
• Molecular Formula: C25H22ClF3N6O
• Molecular Weight: 514.94 g/mol
• Exact Mass: 514.15
• IUPAC Name: 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
• SMILES: O=C(CCc1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1
• InChI: InChI=1S/C25H22ClF3N6O/c26-18-5-3-17(4-6-18)20-13-19-23(33-20)31-15-32-24(19)35-11-9-34(10-12-35)22(36)8-2-16-1-7-21(30-14-16)25(27,28)29/h1,3-7,13-15H,2,8-12H2,(H,31,32,33)
• InChIKey: DCWJRRQIVMNPTF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.94
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one (CID 147337715) is 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is O=C(CCc1ccc(C(F)(F)F)nc1)N1CCN(c2ncnc3[nH]c(-c4ccc(Cl)cc4)cc23)CC1.

What is the InChIKey of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

The InChIKey is DCWJRRQIVMNPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N6O/c26-18-5-3-17(4-6-18)20-13-19-23(33-20)31-15-32-24(19)35-11-9-34(10-12-35)22(36)8-2-16-1-7-21(30-14-16)25(27,28)29/h1,3-7,13-15H,2,8-12H2,(H,31,32,33).

What are the key properties of 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one?

1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one has a molecular weight of 514.94 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one is sourced from PubChem (CID 147337715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).