1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

C32H36BrN5O — CID 174623029

IUPAC1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)C[C@@]1(c1ccc(Br)cc1)[C@@H]1CCC(C)(C)N1
InChIInChI=1S/C32H36BrN5O/c1-4-28(39)38-19-18-37(29-25-15-17-34-30(25)35-20-26(29)22-8-6-5-7-9-22)21-32(38,23-10-12-24(33)13-11-23)27-14-16-31(2,3)36-27/h5-13,15,17,20,27,36H,4,14,16,18-19,21H2,1-3H3,(H,34,35)/t27-,32+/m0/s1
InChIKeyQAHXWYWJCNJCKY-QVWWMRLHSA-N
MW586.58 g/mol
LogP6.48
Rot. Bonds5

About 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one

1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 174623029) has the molecular formula C32H36BrN5O and a molecular weight of 586.58 g/mol. Its IUPAC name is 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID174623029
Molecular FormulaC32H36BrN5O
Molecular Weight586.58 g/mol
Exact Mass585.21
IUPAC Name1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)C[C@@]1(c1ccc(Br)cc1)[C@@H]1CCC(C)(C)N1
InChIInChI=1S/C32H36BrN5O/c1-4-28(39)38-19-18-37(29-25-15-17-34-30(25)35-20-26(29)22-8-6-5-7-9-22)21-32(38,23-10-12-24(33)13-11-23)27-14-16-31(2,3)36-27/h5-13,15,17,20,27,36H,4,14,16,18-19,21H2,1-3H3,(H,34,35)/t27-,32+/m0/s1
InChIKeyQAHXWYWJCNJCKY-QVWWMRLHSA-N
XLogP6.48
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(2S)-2-(4-chlorophenyl)-2-[(2S)-1-methylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 174623005
[(2R)-1-(4-chlorophenyl)-2-[methyl(propan-2-yl)amino]cyclopropyl]-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]methanone
CID 159419930
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-methylpyrrolidin-3-amine
CID 141399742
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68761911
2-(4-chlorophenyl)-1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 68760832
1-[(3R)-3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]pyrrolidin-1-yl]propan-1-one
CID 58896960
[1-(2-aminoethyl)piperidin-4-yl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808205
4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)quinoline-3-carbonitrile
CID 174191978
[4-(4-bromophenyl)-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174765439
1-[(3S)-3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1211650
2-(4-chlorophenyl)-1-[4-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68783119
2-amino-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-cyclohexylethanone
CID 68762031

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one (CID 174623029) is 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]ccc23)C[C@@]1(c1ccc(Br)cc1)[C@@H]1CCC(C)(C)N1.
What is the InChIKey of 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is QAHXWYWJCNJCKY-QVWWMRLHSA-N. The full InChI is InChI=1S/C32H36BrN5O/c1-4-28(39)38-19-18-37(29-25-15-17-34-30(25)35-20-26(29)22-8-6-5-7-9-22)21-32(38,23-10-12-24(33)13-11-23)27-14-16-31(2,3)36-27/h5-13,15,17,20,27,36H,4,14,16,18-19,21H2,1-3H3,(H,34,35)/t27-,32+/m0/s1.
What are the key properties of 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one?
1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 586.58 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-bromophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 174623029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).