8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine

C32H39ClF3N5 — CID 136593893

IUPAC8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine
SMILESCC1CCC/C(=N\c2ccc(N3CCCC3)cn2)NC2=C(CCc3cc(C(F)(F)F)ccc3Cl)CCCCC/N=C\21
InChIInChI=1S/C32H39ClF3N5/c1-22-8-7-10-29(39-28-16-14-26(21-38-28)41-18-5-6-19-41)40-31-23(9-3-2-4-17-37-30(22)31)11-12-24-20-25(32(34,35)36)13-15-27(24)33/h13-16,20-22H,2-12,17-19H2,1H3,(H,38,39,40)/b31-23?,37-30-
InChIKeyFWJFOEHAINOXSM-BBQLWHROSA-N
MW586.15 g/mol
LogP8.70
Rot. Bonds5

About 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine

8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine (PubChem CID 136593893) has the molecular formula C32H39ClF3N5 and a molecular weight of 586.15 g/mol. Its IUPAC name is 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine.

Molecular Properties

Compound Name8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine
PubChem CID136593893
Molecular FormulaC32H39ClF3N5
Molecular Weight586.15 g/mol
Exact Mass585.28
IUPAC Name8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine
SMILESCC1CCC/C(=N\c2ccc(N3CCCC3)cn2)NC2=C(CCc3cc(C(F)(F)F)ccc3Cl)CCCCC/N=C\21
InChIInChI=1S/C32H39ClF3N5/c1-22-8-7-10-29(39-28-16-14-26(21-38-28)41-18-5-6-19-41)40-31-23(9-3-2-4-17-37-30(22)31)11-12-24-20-25(32(34,35)36)13-15-27(24)33/h13-16,20-22H,2-12,17-19H2,1H3,(H,38,39,40)/b31-23?,37-30-
InChIKeyFWJFOEHAINOXSM-BBQLWHROSA-N
XLogP8.70
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.15
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine 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 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine?
The IUPAC name of 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine (CID 136593893) is 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine.
What is the SMILES notation for 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine?
The canonical SMILES for 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine is CC1CCC/C(=N\c2ccc(N3CCCC3)cn2)NC2=C(CCc3cc(C(F)(F)F)ccc3Cl)CCCCC/N=C\21.
What is the InChIKey of 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine?
The InChIKey is FWJFOEHAINOXSM-BBQLWHROSA-N. The full InChI is InChI=1S/C32H39ClF3N5/c1-22-8-7-10-29(39-28-16-14-26(21-38-28)41-18-5-6-19-41)40-31-23(9-3-2-4-17-37-30(22)31)11-12-24-20-25(32(34,35)36)13-15-27(24)33/h13-16,20-22H,2-12,17-19H2,1H3,(H,38,39,40)/b31-23?,37-30-.
What are the key properties of 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine?
8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine has a molecular weight of 586.15 g/mol, XLogP of 8.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]-15-methyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)-2,10-diazabicyclo[7.6.0]pentadeca-1,8-dien-11-imine is sourced from PubChem (CID 136593893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).