[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride

C22H27Cl2FN4O — CID 170606548

IUPAC[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCNCC3(C)C)nc21.Cl
InChIInChI=1S/C22H26ClFN4O.ClH/c1-21(2)13-27(14-5-6-15(23)16(24)11-14)18-8-7-17(26-19(18)21)20(29)28-10-9-25-12-22(28,3)4;/h5-8,11,25H,9-10,12-13H2,1-4H3;1H
InChIKeyINJKPZWWCXGUDP-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.55
Rot. Bonds2

About [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride

[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride (PubChem CID 170606548) has the molecular formula C22H27Cl2FN4O and a molecular weight of 453.39 g/mol. Its IUPAC name is [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
PubChem CID170606548
Molecular FormulaC22H27Cl2FN4O
Molecular Weight453.39 g/mol
Exact Mass452.15
IUPAC Name[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride
SMILESCC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCNCC3(C)C)nc21.Cl
InChIInChI=1S/C22H26ClFN4O.ClH/c1-21(2)13-27(14-5-6-15(23)16(24)11-14)18-8-7-17(26-19(18)21)20(29)28-10-9-25-12-22(28,3)4;/h5-8,11,25H,9-10,12-13H2,1-4H3;1H
InChIKeyINJKPZWWCXGUDP-UHFFFAOYSA-N
XLogP4.55
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride 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 [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride?
The IUPAC name of [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride (CID 170606548) is [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride is CC1(C)CN(c2ccc(Cl)c(F)c2)c2ccc(C(=O)N3CCNCC3(C)C)nc21.Cl.
What is the InChIKey of [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride?
The InChIKey is INJKPZWWCXGUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O.ClH/c1-21(2)13-27(14-5-6-15(23)16(24)11-14)18-8-7-17(26-19(18)21)20(29)28-10-9-25-12-22(28,3)4;/h5-8,11,25H,9-10,12-13H2,1-4H3;1H.
What are the key properties of [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride?
[1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride has a molecular weight of 453.39 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-fluorophenyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]-(2,2-dimethylpiperazin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 170606548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).