6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

C23H25F3N6O — CID 25204339

IUPAC6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C23H25F3N6O/c1-14-11-32(12-15(2)29-14)6-7-33-21-5-4-16(8-17(21)23(24,25)26)18-9-20-22(19(10-27)30-18)28-13-31(20)3/h4-5,8-9,13-15,29H,6-7,11-12H2,1-3H3/t14-,15+
InChIKeyLWLQNXMQEIWNMN-GASCZTMLSA-N
MW458.49 g/mol
LogP3.59
Rot. Bonds5

About 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile

6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (PubChem CID 25204339) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
PubChem CID25204339
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile
SMILESC[C@@H]1CN(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)C[C@H](C)N1
InChIInChI=1S/C23H25F3N6O/c1-14-11-32(12-15(2)29-14)6-7-33-21-5-4-16(8-17(21)23(24,25)26)18-9-20-22(19(10-27)30-18)28-13-31(20)3/h4-5,8-9,13-15,29H,6-7,11-12H2,1-3H3/t14-,15+
InChIKeyLWLQNXMQEIWNMN-GASCZTMLSA-N
XLogP3.59
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The IUPAC name of 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile (CID 25204339) is 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile.
What is the SMILES notation for 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The canonical SMILES for 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is C[C@@H]1CN(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)C[C@H](C)N1.
What is the InChIKey of 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
The InChIKey is LWLQNXMQEIWNMN-GASCZTMLSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-14-11-32(12-15(2)29-14)6-7-33-21-5-4-16(8-17(21)23(24,25)26)18-9-20-22(19(10-27)30-18)28-13-31(20)3/h4-5,8-9,13-15,29H,6-7,11-12H2,1-3H3/t14-,15+.
What are the key properties of 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile?
6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile has a molecular weight of 458.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile is sourced from PubChem (CID 25204339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).