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

C32H31ClF2N4O3 — CID 130442893

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

4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 130442893) has the molecular formula C32H31ClF2N4O3 and a molecular weight of 593.07 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• PubChem CID: 130442893
• Molecular Formula: C32H31ClF2N4O3
• Molecular Weight: 593.07 g/mol
• Exact Mass: 592.21
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
• SMILES: Cc1c(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(F)(F)C3)CC2)ccc(C(=O)O)c1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C32H31ClF2N4O3/c1-20-28(7-6-27(31(40)41)29(20)42-25-16-22-9-11-36-30(22)37-18-25)39-14-12-38(13-15-39)19-23-17-32(34,35)10-8-26(23)21-2-4-24(33)5-3-21/h2-7,9,11,16,18H,8,10,12-15,17,19H2,1H3,(H,36,37)(H,40,41)
• InChIKey: GZBUBYAPDQEYOT-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.07
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 130442893) is 4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is Cc1c(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(F)(F)C3)CC2)ccc(C(=O)O)c1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is GZBUBYAPDQEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF2N4O3/c1-20-28(7-6-27(31(40)41)29(20)42-25-16-22-9-11-36-30(22)37-18-25)39-14-12-38(13-15-39)19-23-17-32(34,35)10-8-26(23)21-2-4-24(33)5-3-21/h2-7,9,11,16,18H,8,10,12-15,17,19H2,1H3,(H,36,37)(H,40,41).

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

4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 593.07 g/mol, XLogP of 7.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 130442893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).