(1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol

C19H22F3N3O — CID 163745330

IUPAC(1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol
SMILESC[C@H](O)C1=CCCC(c2cnc(N)c(C(F)(F)F)c2)=CN1C12CC(C1)C2
InChIInChI=1S/C19H22F3N3O/c1-11(26)16-4-2-3-13(10-25(16)18-6-12(7-18)8-18)14-5-15(19(20,21)22)17(23)24-9-14/h4-5,9-12,26H,2-3,6-8H2,1H3,(H2,23,24)/t11-,12?,18?/m0/s1
InChIKeyLLJASRSBVCKQJI-OMTHAAKESA-N
MW365.40 g/mol
LogP3.94
Rot. Bonds3

About (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol

(1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol (PubChem CID 163745330) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol
PubChem CID163745330
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name(1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol
SMILESC[C@H](O)C1=CCCC(c2cnc(N)c(C(F)(F)F)c2)=CN1C12CC(C1)C2
InChIInChI=1S/C19H22F3N3O/c1-11(26)16-4-2-3-13(10-25(16)18-6-12(7-18)8-18)14-5-15(19(20,21)22)17(23)24-9-14/h4-5,9-12,26H,2-3,6-8H2,1H3,(H2,23,24)/t11-,12?,18?/m0/s1
InChIKeyLLJASRSBVCKQJI-OMTHAAKESA-N
XLogP3.94
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol 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 (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol?
The IUPAC name of (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol (CID 163745330) is (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol?
The canonical SMILES for (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol is C[C@H](O)C1=CCCC(c2cnc(N)c(C(F)(F)F)c2)=CN1C12CC(C1)C2.
What is the InChIKey of (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol?
The InChIKey is LLJASRSBVCKQJI-OMTHAAKESA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-11(26)16-4-2-3-13(10-25(16)18-6-12(7-18)8-18)14-5-15(19(20,21)22)17(23)24-9-14/h4-5,9-12,26H,2-3,6-8H2,1H3,(H2,23,24)/t11-,12?,18?/m0/s1.
What are the key properties of (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol?
(1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol has a molecular weight of 365.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-4,5-dihydroazepin-2-yl]ethanol is sourced from PubChem (CID 163745330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).