1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone

C22H21F3N4O — CID 123493264

IUPAC1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone
SMILESO=C(c1cccc2cc[nH]c12)N1CC(Nc2ccc(C(F)(F)F)cn2)CC2CC2C1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)16-4-5-19(27-10-16)28-17-9-14-8-15(14)11-29(12-17)21(30)18-3-1-2-13-6-7-26-20(13)18/h1-7,10,14-15,17,26H,8-9,11-12H2,(H,27,28)
InChIKeyVAHMVPCHWSZKOI-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.54
Rot. Bonds3

About 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone

1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone (PubChem CID 123493264) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone.

Molecular Properties

Compound Name1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone
PubChem CID123493264
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone
SMILESO=C(c1cccc2cc[nH]c12)N1CC(Nc2ccc(C(F)(F)F)cn2)CC2CC2C1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)16-4-5-19(27-10-16)28-17-9-14-8-15(14)11-29(12-17)21(30)18-3-1-2-13-6-7-26-20(13)18/h1-7,10,14-15,17,26H,8-9,11-12H2,(H,27,28)
InChIKeyVAHMVPCHWSZKOI-UHFFFAOYSA-N
XLogP4.54
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-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

Related Compounds

[2-methyl-6-(2-methylphenyl)phenyl]-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 67178860
[2-(hydroxymethyl)morpholin-4-yl]-(1H-indol-7-yl)methanone
CID 81208687
3-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
CID 66032182
4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 77309349
1-(1H-indole-7-carbonyl)piperidin-4-one
CID 112531297
(1S,5R)-3-(1H-indole-7-carbonyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
CID 135088902
4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexane-1-sulfinic acid
CID 164877980
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
N-[(3R,5R)-3,5-dimethylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 97030726
4-(1H-indole-7-carbonyl)morpholine-2-carbonitrile
CID 79035947
N-piperidin-4-yl-5-(trifluoromethyl)pyridin-2-amine;trihydrochloride
CID 86276661
[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]-(1H-indol-7-yl)methanone
CID 95866622

Frequently Asked Questions

What is the IUPAC name of 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone?
The IUPAC name of 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone (CID 123493264) is 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone.
What is the SMILES notation for 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone?
The canonical SMILES for 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone is O=C(c1cccc2cc[nH]c12)N1CC(Nc2ccc(C(F)(F)F)cn2)CC2CC2C1.
What is the InChIKey of 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone?
The InChIKey is VAHMVPCHWSZKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)16-4-5-19(27-10-16)28-17-9-14-8-15(14)11-29(12-17)21(30)18-3-1-2-13-6-7-26-20(13)18/h1-7,10,14-15,17,26H,8-9,11-12H2,(H,27,28).
What are the key properties of 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone?
1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone has a molecular weight of 414.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-7-yl-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-3-azabicyclo[5.1.0]octan-3-yl]methanone is sourced from PubChem (CID 123493264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).