[(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone

C28H28BrClFN7O3 — CID 166344724

IUPAC[(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2c[nH]cc2-c2cc(Cl)c3c(c2)OCCO3)C[C@H](C)N1Cc1cn(Cc2ccc(F)nc2Br)nn1
InChIInChI=1S/C28H28BrClFN7O3/c1-16-11-36(28(39)22-10-32-9-21(22)19-7-23(30)26-24(8-19)40-5-6-41-26)12-17(2)38(16)15-20-14-37(35-34-20)13-18-3-4-25(31)33-27(18)29/h3-4,7-10,14,16-17,32H,5-6,11-13,15H2,1-2H3/t16-,17+
InChIKeyDMRAZCSUPQSJTE-CALCHBBNSA-N
MW644.93 g/mol
LogP4.78
Rot. Bonds6

About [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone

[(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone (PubChem CID 166344724) has the molecular formula C28H28BrClFN7O3 and a molecular weight of 644.93 g/mol. Its IUPAC name is [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone
PubChem CID166344724
Molecular FormulaC28H28BrClFN7O3
Molecular Weight644.93 g/mol
Exact Mass643.11
IUPAC Name[(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2c[nH]cc2-c2cc(Cl)c3c(c2)OCCO3)C[C@H](C)N1Cc1cn(Cc2ccc(F)nc2Br)nn1
InChIInChI=1S/C28H28BrClFN7O3/c1-16-11-36(28(39)22-10-32-9-21(22)19-7-23(30)26-24(8-19)40-5-6-41-26)12-17(2)38(16)15-20-14-37(35-34-20)13-18-3-4-25(31)33-27(18)29/h3-4,7-10,14,16-17,32H,5-6,11-13,15H2,1-2H3/t16-,17+
InChIKeyDMRAZCSUPQSJTE-CALCHBBNSA-N
XLogP4.78
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.93
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone?
The IUPAC name of [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone (CID 166344724) is [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone.
What is the SMILES notation for [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone?
The canonical SMILES for [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone is C[C@@H]1CN(C(=O)c2c[nH]cc2-c2cc(Cl)c3c(c2)OCCO3)C[C@H](C)N1Cc1cn(Cc2ccc(F)nc2Br)nn1.
What is the InChIKey of [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone?
The InChIKey is DMRAZCSUPQSJTE-CALCHBBNSA-N. The full InChI is InChI=1S/C28H28BrClFN7O3/c1-16-11-36(28(39)22-10-32-9-21(22)19-7-23(30)26-24(8-19)40-5-6-41-26)12-17(2)38(16)15-20-14-37(35-34-20)13-18-3-4-25(31)33-27(18)29/h3-4,7-10,14,16-17,32H,5-6,11-13,15H2,1-2H3/t16-,17+.
What are the key properties of [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone?
[(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone has a molecular weight of 644.93 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-[[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-[4-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrrol-3-yl]methanone is sourced from PubChem (CID 166344724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).