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

C34H33F3N10 — CID 177367832

IUPAC2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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(CNC2CCC2)nc1-c1cnn(-c2cc(-c3cc(C(F)(F)F)ccc3-c3nncn3C)cc(NC3(CC#N)CC3)n2)c1
InChIInChI=1S/C34H33F3N10/c1-21-6-8-26(18-39-25-4-3-5-25)42-31(21)23-17-41-47(19-23)30-15-22(14-29(43-30)44-33(10-11-33)12-13-38)28-16-24(34(35,36)37)7-9-27(28)32-45-40-20-46(32)2/h6-9,14-17,19-20,25,39H,3-5,10-12,18H2,1-2H3,(H,43,44)
InChIKeyRVABBOFXCHWRNP-UHFFFAOYSA-N
MW638.70 g/mol
LogP6.62
Rot. Bonds10

About 2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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-[6-[(cyclobutylamino)methyl]-3-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 177367832) has the molecular formula C34H33F3N10 and a molecular weight of 638.70 g/mol. Its IUPAC name is 2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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-[6-[(cyclobutylamino)methyl]-3-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 CID177367832
Molecular FormulaC34H33F3N10
Molecular Weight638.70 g/mol
Exact Mass638.28
IUPAC Name2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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(CNC2CCC2)nc1-c1cnn(-c2cc(-c3cc(C(F)(F)F)ccc3-c3nncn3C)cc(NC3(CC#N)CC3)n2)c1
InChIInChI=1S/C34H33F3N10/c1-21-6-8-26(18-39-25-4-3-5-25)42-31(21)23-17-41-47(19-23)30-15-22(14-29(43-30)44-33(10-11-33)12-13-38)28-16-24(34(35,36)37)7-9-27(28)32-45-40-20-46(32)2/h6-9,14-17,19-20,25,39H,3-5,10-12,18H2,1-2H3,(H,43,44)
InChIKeyRVABBOFXCHWRNP-UHFFFAOYSA-N
XLogP6.62
TPSA122.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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
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 16
CID 134608232
US10131670, Example 96
CID 134608235
US9999619, Example 212
CID 67390330
US9999619, Example 216
CID 67390555
US9999619, Example 215
CID 67391381
US9999619, Example 220
CID 67391428
US9999619, Example 229
CID 67391436

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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-[6-[(cyclobutylamino)methyl]-3-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 177367832) is 2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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-[6-[(cyclobutylamino)methyl]-3-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-[6-[(cyclobutylamino)methyl]-3-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(CNC2CCC2)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-[6-[(cyclobutylamino)methyl]-3-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 RVABBOFXCHWRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N10/c1-21-6-8-26(18-39-25-4-3-5-25)42-31(21)23-17-41-47(19-23)30-15-22(14-29(43-30)44-33(10-11-33)12-13-38)28-16-24(34(35,36)37)7-9-27(28)32-45-40-20-46(32)2/h6-9,14-17,19-20,25,39H,3-5,10-12,18H2,1-2H3,(H,43,44).
What are the key properties of 2-[1-[[6-[4-[6-[(cyclobutylamino)methyl]-3-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-[6-[(cyclobutylamino)methyl]-3-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 638.70 g/mol, XLogP of 6.62, 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-[6-[(cyclobutylamino)methyl]-3-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 177367832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).