4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile

C38H41F3N8O2 — CID 171516124

IUPAC4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile
SMILESCn1cnnc1-c1ccc(C(C)(C)F)cc1-c1cc(NCCCC#N)nc(N2Cc3c(cc(CN4C[C@H](O)C5(CC5)C4)cc3C(C)(F)F)C2=O)c1
InChIInChI=1S/C38H41F3N8O2/c1-36(2,39)25-7-8-26(34-46-44-22-47(34)4)27(17-25)24-15-32(43-12-6-5-11-42)45-33(16-24)49-19-29-28(35(49)51)13-23(14-30(29)37(3,40)41)18-48-20-31(50)38(21-48)9-10-38/h7-8,13-17,22,31,50H,5-6,9-10,12,18-21H2,1-4H3,(H,43,45)/t31-/m0/s1
InChIKeyDEUFCBKGIWQLNW-HKBQPEDESA-N
MW698.79 g/mol
LogP6.69
Rot. Bonds11

About 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile

4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile (PubChem CID 171516124) has the molecular formula C38H41F3N8O2 and a molecular weight of 698.79 g/mol. Its IUPAC name is 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile
PubChem CID171516124
Molecular FormulaC38H41F3N8O2
Molecular Weight698.79 g/mol
Exact Mass698.33
IUPAC Name4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile
SMILESCn1cnnc1-c1ccc(C(C)(C)F)cc1-c1cc(NCCCC#N)nc(N2Cc3c(cc(CN4C[C@H](O)C5(CC5)C4)cc3C(C)(F)F)C2=O)c1
InChIInChI=1S/C38H41F3N8O2/c1-36(2,39)25-7-8-26(34-46-44-22-47(34)4)27(17-25)24-15-32(43-12-6-5-11-42)45-33(16-24)49-19-29-28(35(49)51)13-23(14-30(29)37(3,40)41)18-48-20-31(50)38(21-48)9-10-38/h7-8,13-17,22,31,50H,5-6,9-10,12,18-21H2,1-4H3,(H,43,45)/t31-/m0/s1
InChIKeyDEUFCBKGIWQLNW-HKBQPEDESA-N
XLogP6.69
TPSA123.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.79
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
The IUPAC name of 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile (CID 171516124) is 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile.
What is the SMILES notation for 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
The canonical SMILES for 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile is Cn1cnnc1-c1ccc(C(C)(C)F)cc1-c1cc(NCCCC#N)nc(N2Cc3c(cc(CN4C[C@H](O)C5(CC5)C4)cc3C(C)(F)F)C2=O)c1.
What is the InChIKey of 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
The InChIKey is DEUFCBKGIWQLNW-HKBQPEDESA-N. The full InChI is InChI=1S/C38H41F3N8O2/c1-36(2,39)25-7-8-26(34-46-44-22-47(34)4)27(17-25)24-15-32(43-12-6-5-11-42)45-33(16-24)49-19-29-28(35(49)51)13-23(14-30(29)37(3,40)41)18-48-20-31(50)38(21-48)9-10-38/h7-8,13-17,22,31,50H,5-6,9-10,12,18-21H2,1-4H3,(H,43,45)/t31-/m0/s1.
What are the key properties of 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile?
4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile has a molecular weight of 698.79 g/mol, XLogP of 6.69, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[7-(1,1-difluoroethyl)-5-[[(7R)-7-hydroxy-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]-4-[5-(2-fluoropropan-2-yl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]amino]butanenitrile is sourced from PubChem (CID 171516124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).