1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile

C32H33FN8O — CID 122686421

IUPAC1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C#N)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H33FN8O/c1-20-30(39(2)38-37-20)23-17-27-29(35-19-23)25-7-8-28(40-13-9-21(18-34)10-14-40)36-32(25)41(27)31(22-11-15-42-16-12-22)24-5-3-4-6-26(24)33/h3-8,17,19,21-22,31H,9-16H2,1-2H3/t31-/m0/s1
InChIKeyPSXOESIPXKBLKR-HKBQPEDESA-N
MW564.67 g/mol
LogP5.58
Rot. Bonds5

About 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile

1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile (PubChem CID 122686421) has the molecular formula C32H33FN8O and a molecular weight of 564.67 g/mol. Its IUPAC name is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile
PubChem CID122686421
Molecular FormulaC32H33FN8O
Molecular Weight564.67 g/mol
Exact Mass564.28
IUPAC Name1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C#N)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H33FN8O/c1-20-30(39(2)38-37-20)23-17-27-29(35-19-23)25-7-8-28(40-13-9-21(18-34)10-14-40)36-32(25)41(27)31(22-11-15-42-16-12-22)24-5-3-4-6-26(24)33/h3-8,17,19,21-22,31H,9-16H2,1-2H3/t31-/m0/s1
InChIKeyPSXOESIPXKBLKR-HKBQPEDESA-N
XLogP5.58
TPSA97.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile 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 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile (CID 122686421) is 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCC(C#N)CC4)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile?
The InChIKey is PSXOESIPXKBLKR-HKBQPEDESA-N. The full InChI is InChI=1S/C32H33FN8O/c1-20-30(39(2)38-37-20)23-17-27-29(35-19-23)25-7-8-28(40-13-9-21(18-34)10-14-40)36-32(25)41(27)31(22-11-15-42-16-12-22)24-5-3-4-6-26(24)33/h3-8,17,19,21-22,31H,9-16H2,1-2H3/t31-/m0/s1.
What are the key properties of 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile?
1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile has a molecular weight of 564.67 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 122686421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).