4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid

C32H33ClN4O4 — CID 175155648

About 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid

4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid (PubChem CID 175155648) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
• PubChem CID: 175155648
• Molecular Formula: C32H33ClN4O4
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.22
• IUPAC Name: 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid
• SMILES: CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)CO1
• InChI: InChI=1S/C32H33ClN4O4/c1-32(2)16-28(21-3-7-25(33)8-4-21)24(20-40-32)18-36-13-14-37(26-9-5-22(6-10-26)31(38)39)29(19-36)41-27-15-23-11-12-34-30(23)35-17-27/h3-12,15,17,29H,13-14,16,18-20H2,1-2H3,(H,34,35)(H,38,39)
• InChIKey: SVAPHRNFUOXUPZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 90.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?

The IUPAC name of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid (CID 175155648) is 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?

The canonical SMILES for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid is CC1(C)CC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)O)cc3)C(Oc3cnc4[nH]ccc4c3)C2)CO1.

What is the InChIKey of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?

The InChIKey is SVAPHRNFUOXUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c1-32(2)16-28(21-3-7-25(33)8-4-21)24(20-40-32)18-36-13-14-37(26-9-5-22(6-10-26)31(38)39)29(19-36)41-27-15-23-11-12-34-30(23)35-17-27/h3-12,15,17,29H,13-14,16,18-20H2,1-2H3,(H,34,35)(H,38,39).

What are the key properties of 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid?

4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid has a molecular weight of 573.09 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 175155648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).