6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C25H22F3N5O2 — CID 139297000

IUPAC6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCc1nc(C2[C@@H]3CC[C@H]2CN(C(=O)c2cc(C#N)c(-c4ccc(C(F)(F)F)cc4)nc2C)C3)no1
InChIInChI=1S/C25H22F3N5O2/c1-13-20(9-18(10-29)22(30-13)15-5-7-19(8-6-15)25(26,27)28)24(34)33-11-16-3-4-17(12-33)21(16)23-31-14(2)35-32-23/h5-9,16-17,21H,3-4,11-12H2,1-2H3/t16-,17+,21?
InChIKeyAIZQVVRDQQFWDC-QRTHJKPMSA-N
MW481.48 g/mol
LogP4.90
Rot. Bonds3

About 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 139297000) has the molecular formula C25H22F3N5O2 and a molecular weight of 481.48 g/mol. Its IUPAC name is 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID139297000
Molecular FormulaC25H22F3N5O2
Molecular Weight481.48 g/mol
Exact Mass481.17
IUPAC Name6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESCc1nc(C2[C@@H]3CC[C@H]2CN(C(=O)c2cc(C#N)c(-c4ccc(C(F)(F)F)cc4)nc2C)C3)no1
InChIInChI=1S/C25H22F3N5O2/c1-13-20(9-18(10-29)22(30-13)15-5-7-19(8-6-15)25(26,27)28)24(34)33-11-16-3-4-17(12-33)21(16)23-31-14(2)35-32-23/h5-9,16-17,21H,3-4,11-12H2,1-2H3/t16-,17+,21?
InChIKeyAIZQVVRDQQFWDC-QRTHJKPMSA-N
XLogP4.90
TPSA95.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-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 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 139297000) is 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is Cc1nc(C2[C@@H]3CC[C@H]2CN(C(=O)c2cc(C#N)c(-c4ccc(C(F)(F)F)cc4)nc2C)C3)no1.
What is the InChIKey of 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is AIZQVVRDQQFWDC-QRTHJKPMSA-N. The full InChI is InChI=1S/C25H22F3N5O2/c1-13-20(9-18(10-29)22(30-13)15-5-7-19(8-6-15)25(26,27)28)24(34)33-11-16-3-4-17(12-33)21(16)23-31-14(2)35-32-23/h5-9,16-17,21H,3-4,11-12H2,1-2H3/t16-,17+,21?.
What are the key properties of 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 481.48 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(1R,5S)-8-(5-methyl-1,2,4-oxadiazol-3-yl)-3-azabicyclo[3.2.1]octane-3-carbonyl]-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139297000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).