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

C34H32ClFN6O3 — CID 163389732

IUPAC6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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(Cc5ccccn5)c4n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C34H32ClFN6O3/c1-20-15-29(38-21(2)30(20)33(44)45)40-13-14-42(34(3,4)19-40)32(43)28-11-9-24-25(22-8-10-26(35)27(36)16-22)18-41(31(24)39-28)17-23-7-5-6-12-37-23/h5-12,15-16,18H,13-14,17,19H2,1-4H3,(H,44,45)
InChIKeyQDUPUPUDLKTDOW-UHFFFAOYSA-N
MW627.12 g/mol
LogP6.39
Rot. Bonds6

About 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 163389732) has the molecular formula C34H32ClFN6O3 and a molecular weight of 627.12 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID163389732
Molecular FormulaC34H32ClFN6O3
Molecular Weight627.12 g/mol
Exact Mass626.22
IUPAC Name6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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(Cc5ccccn5)c4n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C34H32ClFN6O3/c1-20-15-29(38-21(2)30(20)33(44)45)40-13-14-42(34(3,4)19-40)32(43)28-11-9-24-25(22-8-10-26(35)27(36)16-22)18-41(31(24)39-28)17-23-7-5-6-12-37-23/h5-12,15-16,18H,13-14,17,19H2,1-4H3,(H,44,45)
InChIKeyQDUPUPUDLKTDOW-UHFFFAOYSA-N
XLogP6.39
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.12
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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-(pyridin-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-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 163389732) is 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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-(pyridin-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-(pyridin-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(Cc5ccccn5)c4n3)C(C)(C)C2)nc(C)c1C(=O)O.
What is the InChIKey of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-2-ylmethyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is QDUPUPUDLKTDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN6O3/c1-20-15-29(38-21(2)30(20)33(44)45)40-13-14-42(34(3,4)19-40)32(43)28-11-9-24-25(22-8-10-26(35)27(36)16-22)18-41(31(24)39-28)17-23-7-5-6-12-37-23/h5-12,15-16,18H,13-14,17,19H2,1-4H3,(H,44,45).
What are the key properties of 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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-(pyridin-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 627.12 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(pyridin-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 163389732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).