piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride

C32H34ClF3N8O2 — CID 157354318

About piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride

piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride (PubChem CID 157354318) has the molecular formula C32H34ClF3N8O2 and a molecular weight of 655.13 g/mol. Its IUPAC name is piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride
• PubChem CID: 157354318
• Molecular Formula: C32H34ClF3N8O2
• Molecular Weight: 655.13 g/mol
• Exact Mass: 654.24
• IUPAC Name: piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride
• SMILES: Cl.O=C(c1ncnc2[nH]ccc12)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.O=C(c1ncnc2[nH]ccc12)C1CCNCC1
• InChI: InChI=1S/C20H19F3N4O.C12H14N4O.ClH/c21-20(22,23)15-3-1-13(2-4-15)11-27-9-6-14(7-10-27)18(28)17-16-5-8-24-19(16)26-12-25-17;17-11(8-1-4-13-5-2-8)10-9-3-6-14-12(9)16-7-15-10;/h1-5,8,12,14H,6-7,9-11H2,(H,24,25,26);3,6-8,13H,1-2,4-5H2,(H,14,15,16);1H
• InChIKey: GSZOUWURGKWECT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.13
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride?

The IUPAC name of piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride (CID 157354318) is piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride.

What is the SMILES notation for piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride?

The canonical SMILES for piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride is Cl.O=C(c1ncnc2[nH]ccc12)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.O=C(c1ncnc2[nH]ccc12)C1CCNCC1.

What is the InChIKey of piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride?

The InChIKey is GSZOUWURGKWECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O.C12H14N4O.ClH/c21-20(22,23)15-3-1-13(2-4-15)11-27-9-6-14(7-10-27)18(28)17-16-5-8-24-19(16)26-12-25-17;17-11(8-1-4-13-5-2-8)10-9-3-6-14-12(9)16-7-15-10;/h1-5,8,12,14H,6-7,9-11H2,(H,24,25,26);3,6-8,13H,1-2,4-5H2,(H,14,15,16);1H.

What are the key properties of piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride?

piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride has a molecular weight of 655.13 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for piperidin-4-yl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone;7H-pyrrolo[2,3-d]pyrimidin-4-yl-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 157354318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).