(3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile

C32H38F3N7O2 — CID 170040444

IUPAC(3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile
SMILESCO[C@@H](Cc1cc(N[C@@H](C)CC#N)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)Cc1nncn1C
InChIInChI=1S/C32H38F3N7O2/c1-20(6-9-36)39-23-10-21(12-25(44-4)16-29-40-38-19-41(29)3)11-24(15-23)42-18-27-26(30(42)43)13-22(14-28(27)32(33,34)35)17-37-31(2)7-5-8-31/h10-11,13-15,19-20,25,37,39H,5-8,12,16-18H2,1-4H3/t20-,25-/m0/s1
InChIKeyMFPYIMNXUARFMH-CPJSRVTESA-N
MW609.70 g/mol
LogP5.54
Rot. Bonds12

About (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile

(3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile (PubChem CID 170040444) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile.

Molecular Properties

Compound Name(3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile
PubChem CID170040444
Molecular FormulaC32H38F3N7O2
Molecular Weight609.70 g/mol
Exact Mass609.30
IUPAC Name(3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile
SMILESCO[C@@H](Cc1cc(N[C@@H](C)CC#N)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)Cc1nncn1C
InChIInChI=1S/C32H38F3N7O2/c1-20(6-9-36)39-23-10-21(12-25(44-4)16-29-40-38-19-41(29)3)11-24(15-23)42-18-27-26(30(42)43)13-22(14-28(27)32(33,34)35)17-37-31(2)7-5-8-31/h10-11,13-15,19-20,25,37,39H,5-8,12,16-18H2,1-4H3/t20-,25-/m0/s1
InChIKeyMFPYIMNXUARFMH-CPJSRVTESA-N
XLogP5.54
TPSA108.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile?
The IUPAC name of (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile (CID 170040444) is (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile.
What is the SMILES notation for (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile?
The canonical SMILES for (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile is CO[C@@H](Cc1cc(N[C@@H](C)CC#N)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)Cc1nncn1C.
What is the InChIKey of (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile?
The InChIKey is MFPYIMNXUARFMH-CPJSRVTESA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-20(6-9-36)39-23-10-21(12-25(44-4)16-29-40-38-19-41(29)3)11-24(15-23)42-18-27-26(30(42)43)13-22(14-28(27)32(33,34)35)17-37-31(2)7-5-8-31/h10-11,13-15,19-20,25,37,39H,5-8,12,16-18H2,1-4H3/t20-,25-/m0/s1.
What are the key properties of (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile?
(3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile has a molecular weight of 609.70 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]-5-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]anilino]butanenitrile is sourced from PubChem (CID 170040444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).