4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile

C36H34FN3OS — CID 67883022

IUPAC4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC#N)n3Cc2ccc(F)cc2)S1
InChIInChI=1S/C36H34FN3OS/c1-24-19-30-33(41-23-29-14-11-27(21-39-29)26-7-5-4-6-8-26)16-15-31-34(30)35(42-24)32(20-36(2,3)17-18-38)40(31)22-25-9-12-28(37)13-10-25/h4-16,21,24H,17,19-20,22-23H2,1-3H3
InChIKeyPMSJFIHWEBUICE-UHFFFAOYSA-N
MW575.75 g/mol
LogP8.99
Rot. Bonds9

About 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile

4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile (PubChem CID 67883022) has the molecular formula C36H34FN3OS and a molecular weight of 575.75 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile
PubChem CID67883022
Molecular FormulaC36H34FN3OS
Molecular Weight575.75 g/mol
Exact Mass575.24
IUPAC Name4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile
SMILESCC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC#N)n3Cc2ccc(F)cc2)S1
InChIInChI=1S/C36H34FN3OS/c1-24-19-30-33(41-23-29-14-11-27(21-39-29)26-7-5-4-6-8-26)16-15-31-34(30)35(42-24)32(20-36(2,3)17-18-38)40(31)22-25-9-12-28(37)13-10-25/h4-16,21,24H,17,19-20,22-23H2,1-3H3
InChIKeyPMSJFIHWEBUICE-UHFFFAOYSA-N
XLogP8.99
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile 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 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile?
The IUPAC name of 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile (CID 67883022) is 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)CC#N)n3Cc2ccc(F)cc2)S1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile?
The InChIKey is PMSJFIHWEBUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN3OS/c1-24-19-30-33(41-23-29-14-11-27(21-39-29)26-7-5-4-6-8-26)16-15-31-34(30)35(42-24)32(20-36(2,3)17-18-38)40(31)22-25-9-12-28(37)13-10-25/h4-16,21,24H,17,19-20,22-23H2,1-3H3.
What are the key properties of 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile?
4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile has a molecular weight of 575.75 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]-3,3-dimethylbutanenitrile is sourced from PubChem (CID 67883022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).