2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide

C28H33ClFN5O3 — CID 170938161

IUPAC2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)c2ccc3c(-c4ccc(Cl)c(F)c4)cn(C(C)(C)C)c3n2)C(C)(C)C1=O
InChIInChI=1S/C28H33ClFN5O3/c1-27(2,3)35-15-19(17-8-10-20(29)21(30)14-17)18-9-11-22(31-24(18)35)25(37)34-13-12-33(16-23(36)32(6)7)26(38)28(34,4)5/h8-11,14-15H,12-13,16H2,1-7H3
InChIKeyGOPPKMGRPTYIFF-UHFFFAOYSA-N
MW542.06 g/mol
LogP4.40
Rot. Bonds4

About 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide

2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 170938161) has the molecular formula C28H33ClFN5O3 and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide
PubChem CID170938161
Molecular FormulaC28H33ClFN5O3
Molecular Weight542.06 g/mol
Exact Mass541.23
IUPAC Name2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCN(C(=O)c2ccc3c(-c4ccc(Cl)c(F)c4)cn(C(C)(C)C)c3n2)C(C)(C)C1=O
InChIInChI=1S/C28H33ClFN5O3/c1-27(2,3)35-15-19(17-8-10-20(29)21(30)14-17)18-9-11-22(31-24(18)35)25(37)34-13-12-33(16-23(36)32(6)7)26(38)28(34,4)5/h8-11,14-15H,12-13,16H2,1-7H3
InChIKeyGOPPKMGRPTYIFF-UHFFFAOYSA-N
XLogP4.40
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

4-[3-(4-chloro-3-fluorophenyl)-1-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-2-one
CID 163389565
[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridin-6-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 163389977
methyl 8-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-8-oxooctanoate
CID 163389878
lithium 3-(4-chloro-3-fluorophenyl)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-b]pyridine-6-carboxylate
CID 163389563
6-[[1-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3-methylpiperidin-4-yl]amino]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389562
3-(4-chloro-3-fluorophenyl)-1-methylpyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389669
[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrazolo[5,4-b]pyridin-6-yl]-(2,2-dimethylpiperazin-1-yl)methanone
CID 175737945
3-(4-chloro-3-fluorophenyl)-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridine-6-carboxamide
CID 163389265
6-[4-[1-(carboxymethyl)-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
CID 163389362
1-[1-[1-tert-butyl-3-(4-ethyl-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-4-formylpiperidin-4-yl]-3-methylurea
CID 163389476
[3-(4-chloro-3-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-6-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 163389338
methyl 6-[4-[3-(4-chloro-3-fluorophenyl)-1-(1-methylcyclobutyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylate
CID 163389880

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide (CID 170938161) is 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCN(C(=O)c2ccc3c(-c4ccc(Cl)c(F)c4)cn(C(C)(C)C)c3n2)C(C)(C)C1=O.
What is the InChIKey of 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is GOPPKMGRPTYIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O3/c1-27(2,3)35-15-19(17-8-10-20(29)21(30)14-17)18-9-11-22(31-24(18)35)25(37)34-13-12-33(16-23(36)32(6)7)26(38)28(34,4)5/h8-11,14-15H,12-13,16H2,1-7H3.
What are the key properties of 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 542.06 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-tert-butyl-3-(4-chloro-3-fluorophenyl)pyrrolo[2,3-b]pyridine-6-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 170938161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).