2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid

C28H30ClFN6O3 — CID 170606592

IUPAC2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCC1(C)CN(c2ccc(F)c(Cl)c2)c2ncc(C(=O)N3CCN(c4ccc(CC(=O)O)cn4)CC3(C)C)nc21
InChIInChI=1S/C28H30ClFN6O3/c1-27(2)15-35(18-6-7-20(30)19(29)12-18)25-24(27)33-21(14-32-25)26(39)36-10-9-34(16-28(36,3)4)22-8-5-17(13-31-22)11-23(37)38/h5-8,12-14H,9-11,15-16H2,1-4H3,(H,37,38)
InChIKeyKUQLJYWOHJVCRM-UHFFFAOYSA-N
MW553.04 g/mol
LogP4.46
Rot. Bonds5

About 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid

2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 170606592) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID170606592
Molecular FormulaC28H30ClFN6O3
Molecular Weight553.04 g/mol
Exact Mass552.21
IUPAC Name2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
SMILESCC1(C)CN(c2ccc(F)c(Cl)c2)c2ncc(C(=O)N3CCN(c4ccc(CC(=O)O)cn4)CC3(C)C)nc21
InChIInChI=1S/C28H30ClFN6O3/c1-27(2)15-35(18-6-7-20(30)19(29)12-18)25-24(27)33-21(14-32-25)26(39)36-10-9-34(16-28(36,3)4)22-8-5-17(13-31-22)11-23(37)38/h5-8,12-14H,9-11,15-16H2,1-4H3,(H,37,38)
InChIKeyKUQLJYWOHJVCRM-UHFFFAOYSA-N
XLogP4.46
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid with MolForge

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Related Compounds

2-[6-[4-[5-(4-chloro-3-fluorophenyl)-8-methoxy-7,7-dimethyl-6,8-dihydro-1,5-naphthyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid
CID 170606197
methyl 2-[6-[4-[1-[5-(3,4-difluorophenyl)-3',3'-dimethylspiro[6H-pyrrolo[2,3-b]pyrazine-7,1'-cyclobutane]-2-yl]ethenyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 170606065
2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]propanoic acid
CID 170606139
methyl 2-[6-[4-[1-(4-chloro-3-fluorophenyl)-3'-methylspiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 176656715
methyl 6-[4-[5-(4-chloro-3,5-difluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 170606073
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
methyl 2-[6-[4-[5-(4-chloro-3-fluorophenyl)-7,7-dimethyl-4,6-dihydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetate
CID 170606266
2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]pyrimidine-5-carboxylic acid;hydrochloride
CID 170606181
methyl 2-[6-[4-[1-(3-fluoro-4-methylphenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]-2-methylpropanoate
CID 170606420
2-[6-[4-[6-(3,3-difluoro-1-propylcyclobutyl)-5-methylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetyl cyanide
CID 174303838
methyl 2-[4-[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridine-5-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 170606436
2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
CID 83896648

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid (CID 170606592) is 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid is CC1(C)CN(c2ccc(F)c(Cl)c2)c2ncc(C(=O)N3CCN(c4ccc(CC(=O)O)cn4)CC3(C)C)nc21.
What is the InChIKey of 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is KUQLJYWOHJVCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-27(2)15-35(18-6-7-20(30)19(29)12-18)25-24(27)33-21(14-32-25)26(39)36-10-9-34(16-28(36,3)4)22-8-5-17(13-31-22)11-23(37)38/h5-8,12-14H,9-11,15-16H2,1-4H3,(H,37,38).
What are the key properties of 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid?
2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 553.04 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[5-(3-chloro-4-fluorophenyl)-7,7-dimethyl-6H-pyrrolo[2,3-b]pyrazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 170606592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).