3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C32H28F3N9O — CID 171515052

IUPAC3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H](C#N)CNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H28F3N9O/c1-19(13-36)15-38-28-11-22(24-8-20(14-37)4-5-23(24)30-41-39-18-42(30)2)12-29(40-28)44-17-26-25(31(44)45)9-21(16-43-6-3-7-43)10-27(26)32(33,34)35/h4-5,8-12,18-19H,3,6-7,15-17H2,1-2H3,(H,38,40)/t19-/m1/s1
InChIKeyLDJFUTODIWGODM-LJQANCHMSA-N
MW611.63 g/mol
LogP5.37
Rot. Bonds8

About 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 171515052) has the molecular formula C32H28F3N9O and a molecular weight of 611.63 g/mol. Its IUPAC name is 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID171515052
Molecular FormulaC32H28F3N9O
Molecular Weight611.63 g/mol
Exact Mass611.24
IUPAC Name3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESC[C@H](C#N)CNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C32H28F3N9O/c1-19(13-36)15-38-28-11-22(24-8-20(14-37)4-5-23(24)30-41-39-18-42(30)2)12-29(40-28)44-17-26-25(31(44)45)9-21(16-43-6-3-7-43)10-27(26)32(33,34)35/h4-5,8-12,18-19H,3,6-7,15-17H2,1-2H3,(H,38,40)/t19-/m1/s1
InChIKeyLDJFUTODIWGODM-LJQANCHMSA-N
XLogP5.37
TPSA126.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 171515052) is 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is C[C@H](C#N)CNc1cc(-c2cc(C#N)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is LDJFUTODIWGODM-LJQANCHMSA-N. The full InChI is InChI=1S/C32H28F3N9O/c1-19(13-36)15-38-28-11-22(24-8-20(14-37)4-5-23(24)30-41-39-18-42(30)2)12-29(40-28)44-17-26-25(31(44)45)9-21(16-43-6-3-7-43)10-27(26)32(33,34)35/h4-5,8-12,18-19H,3,6-7,15-17H2,1-2H3,(H,38,40)/t19-/m1/s1.
What are the key properties of 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 611.63 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(azetidin-1-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-6-[[(2S)-2-cyanopropyl]amino]-4-pyridinyl]-4-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 171515052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).