6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C33H31ClFN7O3 — CID 163389427

IUPAC6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cnccn5)c4n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C33H31ClFN7O3/c1-19-13-28(38-20(2)29(19)32(44)45)40-11-12-42(33(3,4)18-40)31(43)27-8-6-23-24(21-5-7-25(34)26(35)14-21)17-41(30(23)39-27)16-22-15-36-9-10-37-22/h5-10,13-15,17H,11-12,16,18H2,1-4H3,(H,44,45)
InChIKeyJNSZKQRHCLEPNP-UHFFFAOYSA-N
MW628.11 g/mol
LogP5.79
Rot. Bonds6

About 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389427) has the molecular formula C33H31ClFN7O3 and a molecular weight of 628.11 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID163389427
Molecular FormulaC33H31ClFN7O3
Molecular Weight628.11 g/mol
Exact Mass627.22
IUPAC Name6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cnccn5)c4n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C33H31ClFN7O3/c1-19-13-28(38-20(2)29(19)32(44)45)40-11-12-42(33(3,4)18-40)31(43)27-8-6-23-24(21-5-7-25(34)26(35)14-21)17-41(30(23)39-27)16-22-15-36-9-10-37-22/h5-10,13-15,17H,11-12,16,18H2,1-4H3,(H,44,45)
InChIKeyJNSZKQRHCLEPNP-UHFFFAOYSA-N
XLogP5.79
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389427) is 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCN(C(=O)c3ccc4c(-c5ccc(Cl)c(F)c5)cn(Cc5cnccn5)c4n3)C(C)(C)C2)nc(C)c1C(=O)O.
What is the InChIKey of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is JNSZKQRHCLEPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN7O3/c1-19-13-28(38-20(2)29(19)32(44)45)40-11-12-42(33(3,4)18-40)31(43)27-8-6-23-24(21-5-7-25(34)26(35)14-21)17-41(30(23)39-27)16-22-15-36-9-10-37-22/h5-10,13-15,17H,11-12,16,18H2,1-4H3,(H,44,45).
What are the key properties of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 628.11 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyrazin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 163389427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).