1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline

C43H40F4N12 — CID 142341233

IUPAC1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline
SMILESCc1cccc2ccnc(N3C[C@@H](c4cc(C(F)F)nc5ncnn45)[C@H](C)CC3C3C[C@@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)CN3c3ccnc4ccccc34)c12
InChIInChI=1S/C43H40F4N12/c1-23-7-6-8-26-11-13-49-41(38(23)26)57-20-29(35-18-32(40(46)47)55-43-51-22-53-59(35)43)25(3)16-37(57)36-15-24(2)28(34-17-31(39(44)45)54-42-50-21-52-58(34)42)19-56(36)33-12-14-48-30-10-5-4-9-27(30)33/h4-14,17-18,21-22,24-25,28-29,36-37,39-40H,15-16,19-20H2,1-3H3/t24-,25-,28-,29-,36?,37?/m1/s1
InChIKeyOVIBNJNMVQQMNI-VRXNWNHTSA-N
MW800.87 g/mol
LogP8.54
Rot. Bonds7

About 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline

1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline (PubChem CID 142341233) has the molecular formula C43H40F4N12 and a molecular weight of 800.87 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline.

Molecular Properties

Compound Name1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline
PubChem CID142341233
Molecular FormulaC43H40F4N12
Molecular Weight800.87 g/mol
Exact Mass800.34
IUPAC Name1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline
SMILESCc1cccc2ccnc(N3C[C@@H](c4cc(C(F)F)nc5ncnn45)[C@H](C)CC3C3C[C@@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)CN3c3ccnc4ccccc34)c12
InChIInChI=1S/C43H40F4N12/c1-23-7-6-8-26-11-13-49-41(38(23)26)57-20-29(35-18-32(40(46)47)55-43-51-22-53-59(35)43)25(3)16-37(57)36-15-24(2)28(34-17-31(39(44)45)54-42-50-21-52-58(34)42)19-56(36)33-12-14-48-30-10-5-4-9-27(30)33/h4-14,17-18,21-22,24-25,28-29,36-37,39-40H,15-16,19-20H2,1-3H3/t24-,25-,28-,29-,36?,37?/m1/s1
InChIKeyOVIBNJNMVQQMNI-VRXNWNHTSA-N
XLogP8.54
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Avapritinib
CID 118023034
6-(Difluoro(6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo(4,3-b)pyridazin-3-yl)methyl)quinoline
CID 46911863
PF-04254644
CID 24871823
Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
6-((6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl)methyl)quinoline
CID 44206063
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
(R)-2-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11538251
(R)-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11581252
6-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]quinoline
CID 24851730
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49836968
(1S,4S)-2-(4-(3-(1H-indazol-4-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-3-fluorophenyl)-5-methyl-2,5-diazabicyclo[2.2.2]octane
CID 49837087

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline?
The IUPAC name of 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline (CID 142341233) is 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline.
What is the SMILES notation for 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline?
The canonical SMILES for 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline is Cc1cccc2ccnc(N3C[C@@H](c4cc(C(F)F)nc5ncnn45)[C@H](C)CC3C3C[C@@H](C)[C@H](c4cc(C(F)F)nc5ncnn45)CN3c3ccnc4ccccc34)c12.
What is the InChIKey of 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline?
The InChIKey is OVIBNJNMVQQMNI-VRXNWNHTSA-N. The full InChI is InChI=1S/C43H40F4N12/c1-23-7-6-8-26-11-13-49-41(38(23)26)57-20-29(35-18-32(40(46)47)55-43-51-22-53-59(35)43)25(3)16-37(57)36-15-24(2)28(34-17-31(39(44)45)54-42-50-21-52-58(34)42)19-56(36)33-12-14-48-30-10-5-4-9-27(30)33/h4-14,17-18,21-22,24-25,28-29,36-37,39-40H,15-16,19-20H2,1-3H3/t24-,25-,28-,29-,36?,37?/m1/s1.
What are the key properties of 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline?
1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline has a molecular weight of 800.87 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-2-[(4R,5S)-5-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methyl-1-quinolin-4-ylpiperidin-2-yl]-4-methylpiperidin-1-yl]-8-methylisoquinoline is sourced from PubChem (CID 142341233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).