2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile

C37H34F6N10 — CID 177367871

IUPAC2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile
SMILESCn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NC2(CC#N)CC2)nc(-n2cc(-c3nc(CN4CCC5(CCC5)C4)ccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C37H34F6N10/c1-51-22-45-50-33(51)27-5-3-25(36(38,39)40)17-28(27)23-15-30(49-35(9-10-35)11-13-44)48-31(16-23)53-19-24(18-46-53)32-29(37(41,42)43)6-4-26(47-32)20-52-14-12-34(21-52)7-2-8-34/h3-6,15-19,22H,2,7-12,14,20-21H2,1H3,(H,48,49)
InChIKeyIZNCSDSQMGRPBY-UHFFFAOYSA-N
MW732.74 g/mol
LogP8.06
Rot. Bonds9

About 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile

2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile (PubChem CID 177367871) has the molecular formula C37H34F6N10 and a molecular weight of 732.74 g/mol. Its IUPAC name is 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile
PubChem CID177367871
Molecular FormulaC37H34F6N10
Molecular Weight732.74 g/mol
Exact Mass732.29
IUPAC Name2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile
SMILESCn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NC2(CC#N)CC2)nc(-n2cc(-c3nc(CN4CCC5(CCC5)C4)ccc3C(F)(F)F)cn2)c1
InChIInChI=1S/C37H34F6N10/c1-51-22-45-50-33(51)27-5-3-25(36(38,39)40)17-28(27)23-15-30(49-35(9-10-35)11-13-44)48-31(16-23)53-19-24(18-46-53)32-29(37(41,42)43)6-4-26(47-32)20-52-14-12-34(21-52)7-2-8-34/h3-6,15-19,22H,2,7-12,14,20-21H2,1H3,(H,48,49)
InChIKeyIZNCSDSQMGRPBY-UHFFFAOYSA-N
XLogP8.06
TPSA113.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.74
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile with MolForge

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Related Compounds

6-[1-(difluoromethyl)pyrazol-4-yl]-4-[4-methyl-4-[4-methyl-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413836
4-[4-[5-[4-(difluoromethyl)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-6-[1-(difluoromethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413889
US10202390, Example 10
CID 124159001
US11208400, Example 247
CID 134439953
US11673894, Ex. No. 81
CID 139508721
US11161850, Example 99
CID 146307057
US11254668, Example 476
CID 146591669
US11208400, Example 532
CID 134440228
US11208400, Example 512
CID 134440811
5-(2,5-diaza-bicyclo[2.2.1]hept-2-yl)-8-(3-(trifluoromethyl)phenyl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 10311940
4-[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-(1-phenylethyl)pyridin-2-amine
CID 22346645
3-[3-[Difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 44552655

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile (CID 177367871) is 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile is Cn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NC2(CC#N)CC2)nc(-n2cc(-c3nc(CN4CCC5(CCC5)C4)ccc3C(F)(F)F)cn2)c1.
What is the InChIKey of 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
The InChIKey is IZNCSDSQMGRPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F6N10/c1-51-22-45-50-33(51)27-5-3-25(36(38,39)40)17-28(27)23-15-30(49-35(9-10-35)11-13-44)48-31(16-23)53-19-24(18-46-53)32-29(37(41,42)43)6-4-26(47-32)20-52-14-12-34(21-52)7-2-8-34/h3-6,15-19,22H,2,7-12,14,20-21H2,1H3,(H,48,49).
What are the key properties of 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile?
2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile has a molecular weight of 732.74 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[4-[6-(6-azaspiro[3.4]octan-6-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile is sourced from PubChem (CID 177367871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).