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

C35H35F3N10 — CID 177367849

IUPAC2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile
SMILESCc1ccc(CNC2(C)CCC2)nc1-c1cnn(-c2cc(-c3cc(C(F)(F)F)ccc3-c3nncn3C)cc(NC3(CC#N)CC3)n2)c1
InChIInChI=1S/C35H35F3N10/c1-22-5-7-26(19-40-33(2)9-4-10-33)43-31(22)24-18-42-48(20-24)30-16-23(15-29(44-30)45-34(11-12-34)13-14-39)28-17-25(35(36,37)38)6-8-27(28)32-46-41-21-47(32)3/h5-8,15-18,20-21,40H,4,9-13,19H2,1-3H3,(H,44,45)
InChIKeyYJDOVEUYNYECEB-UHFFFAOYSA-N
MW652.73 g/mol
LogP7.01
Rot. Bonds10

About 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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 177367849) has the molecular formula C35H35F3N10 and a molecular weight of 652.73 g/mol. Its IUPAC name is 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile
PubChem CID177367849
Molecular FormulaC35H35F3N10
Molecular Weight652.73 g/mol
Exact Mass652.30
IUPAC Name2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile
SMILESCc1ccc(CNC2(C)CCC2)nc1-c1cnn(-c2cc(-c3cc(C(F)(F)F)ccc3-c3nncn3C)cc(NC3(CC#N)CC3)n2)c1
InChIInChI=1S/C35H35F3N10/c1-22-5-7-26(19-40-33(2)9-4-10-33)43-31(22)24-18-42-48(20-24)30-16-23(15-29(44-30)45-34(11-12-34)13-14-39)28-17-25(35(36,37)38)6-8-27(28)32-46-41-21-47(32)3/h5-8,15-18,20-21,40H,4,9-13,19H2,1-3H3,(H,44,45)
InChIKeyYJDOVEUYNYECEB-UHFFFAOYSA-N
XLogP7.01
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.73
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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

4-[2-[(6-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 66559554
3-methyl-4-[2-(2H-pyrazolo[3,4-b]pyridin-3-ylmethylamino)-4-pyridinyl]benzonitrile
CID 66559553
4-[2-[(6-amino-2H-pyrazolo[3,4-b]pyridin-3-yl)methylamino]-4-pyridinyl]-3-methylbenzonitrile
CID 66559641
2-[4-[4-(Azetidin-1-yl)-7-methylimidazo[5,1-f][1,2,4]triazin-5-yl]-2-methylpyrazol-3-yl]-5-(trifluoromethyl)benzonitrile
CID 68182240
US9670208, Example 317 4-(3-((4,4-difluorocyclohexyl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
CID 118217096
US10131670, Example 14
CID 134608136
US10131670, Example 31
CID 134608176
US10131670, Example 16
CID 134608232
US10131670, Example 96
CID 134608235
N-(4-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)phenyl)-4-(1-methyl-4-(pyridin-3-yl)-1H-pyrazol-3-yl)pyridin-2-amine
CID 54584596
US9999619, Example 212
CID 67390330
US9999619, Example 216
CID 67390555

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile (CID 177367849) is 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-2-pyridinyl]pyrazol-1-yl]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]amino]cyclopropyl]acetonitrile is Cc1ccc(CNC2(C)CCC2)nc1-c1cnn(-c2cc(-c3cc(C(F)(F)F)ccc3-c3nncn3C)cc(NC3(CC#N)CC3)n2)c1.
What is the InChIKey of 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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 YJDOVEUYNYECEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N10/c1-22-5-7-26(19-40-33(2)9-4-10-33)43-31(22)24-18-42-48(20-24)30-16-23(15-29(44-30)45-34(11-12-34)13-14-39)28-17-25(35(36,37)38)6-8-27(28)32-46-41-21-47(32)3/h5-8,15-18,20-21,40H,4,9-13,19H2,1-3H3,(H,44,45).
What are the key properties of 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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 652.73 g/mol, XLogP of 7.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[4-[3-methyl-6-[[(1-methylcyclobutyl)amino]methyl]-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 177367849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).