2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid

C28H29ClFN5O3 — CID 170606142

About 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid

2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid (PubChem CID 170606142) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
• PubChem CID: 170606142
• Molecular Formula: C28H29ClFN5O3
• Molecular Weight: 538.02 g/mol
• Exact Mass: 537.19
• IUPAC Name: 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid
• SMILES: CC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3(C)C)nc21
• InChI: InChI=1S/C28H29ClFN5O3/c1-27(2)15-34(18-5-6-19(29)20(30)14-18)22-8-7-21(32-24(22)27)25(36)35-12-11-33(16-28(35,3)4)23-13-17(26(37)38)9-10-31-23/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,37,38)
• InChIKey: GBDNPMZESSWXQM-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.02
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid (CID 170606142) is 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid is CC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCN(c4cc(C(=O)O)ccn4)CC3(C)C)nc21.

What is the InChIKey of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid?

The InChIKey is GBDNPMZESSWXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-27(2)15-34(18-5-6-19(29)20(30)14-18)22-8-7-21(32-24(22)27)25(36)35-12-11-33(16-28(35,3)4)23-13-17(26(37)38)9-10-31-23/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,37,38).

What are the key properties of 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid?

2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 538.02 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 170606142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).