1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione

C21H18ClF3N4O2 — CID 4245594

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18ClF3N4O2/c22-16-10-13(21(23,24)25)11-27-19(16)28-6-3-7-29(9-8-28)20(31)18(30)15-12-26-17-5-2-1-4-14(15)17/h1-2,4-5,10-12,26H,3,6-9H2
InChIKeyDVJOMZIZSGRQFR-UHFFFAOYSA-N
MW450.85 g/mol
LogP4.16
Rot. Bonds3

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (PubChem CID 4245594) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
PubChem CID4245594
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C21H18ClF3N4O2/c22-16-10-13(21(23,24)25)11-27-19(16)28-6-3-7-29(9-8-28)20(31)18(30)15-12-26-17-5-2-1-4-14(15)17/h1-2,4-5,10-12,26H,3,6-9H2
InChIKeyDVJOMZIZSGRQFR-UHFFFAOYSA-N
XLogP4.16
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 46680246
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(1H-indol-3-yl)propan-1-one
CID 46614562
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
CID 30450826
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4-fluoro-1-benzothiophen-2-yl)methanone
CID 30454346
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
(2-aminophenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946107
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131916671
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone
CID 46679976

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione (CID 4245594) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
The InChIKey is DVJOMZIZSGRQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c22-16-10-13(21(23,24)25)11-27-19(16)28-6-3-7-29(9-8-28)20(31)18(30)15-12-26-17-5-2-1-4-14(15)17/h1-2,4-5,10-12,26H,3,6-9H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione has a molecular weight of 450.85 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione is sourced from PubChem (CID 4245594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).