4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C46H47F4N9O4S — CID 170954916

IUPAC4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3ccc(F)c4scc(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C46H47F4N9O4S/c1-24(2)40(44(60)57-14-6-7-25(57)3)59-20-36(55-56-59)28-10-8-27(9-11-28)22-62-41-38(32-12-13-35(47)42-37(32)29(17-51)23-64-42)34(46(48,49)50)16-33-39(41)53-45(63-21-26(4)61-5)54-43(33)58-19-30-15-31(58)18-52-30/h8-13,16,20,23-26,30-31,40,52H,6-7,14-15,18-19,21-22H2,1-5H3/t25?,26-,30?,31?,40?/m0/s1
InChIKeyIAZXJTWFCHVESI-HKVJYAKISA-N
MW898.00 g/mol
LogP8.55
Rot. Bonds13

About 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170954916) has the molecular formula C46H47F4N9O4S and a molecular weight of 898.00 g/mol. Its IUPAC name is 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170954916
Molecular FormulaC46H47F4N9O4S
Molecular Weight898.00 g/mol
Exact Mass897.34
IUPAC Name4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3ccc(F)c4scc(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c2n1
InChIInChI=1S/C46H47F4N9O4S/c1-24(2)40(44(60)57-14-6-7-25(57)3)59-20-36(55-56-59)28-10-8-27(9-11-28)22-62-41-38(32-12-13-35(47)42-37(32)29(17-51)23-64-42)34(46(48,49)50)16-33-39(41)53-45(63-21-26(4)61-5)54-43(33)58-19-30-15-31(58)18-52-30/h8-13,16,20,23-26,30-31,40,52H,6-7,14-15,18-19,21-22H2,1-5H3/t25?,26-,30?,31?,40?/m0/s1
InChIKeyIAZXJTWFCHVESI-HKVJYAKISA-N
XLogP8.55
TPSA143.55 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.00
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170954916) is 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CO[C@@H](C)COc1nc(N2CC3CC2CN3)c2cc(C(F)(F)F)c(-c3ccc(F)c4scc(C#N)c34)c(OCc3ccc(-c4cn(C(C(=O)N5CCCC5C)C(C)C)nn4)cc3)c2n1.
What is the InChIKey of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is IAZXJTWFCHVESI-HKVJYAKISA-N. The full InChI is InChI=1S/C46H47F4N9O4S/c1-24(2)40(44(60)57-14-6-7-25(57)3)59-20-36(55-56-59)28-10-8-27(9-11-28)22-62-41-38(32-12-13-35(47)42-37(32)29(17-51)23-64-42)34(46(48,49)50)16-33-39(41)53-45(63-21-26(4)61-5)54-43(33)58-19-30-15-31(58)18-52-30/h8-13,16,20,23-26,30-31,40,52H,6-7,14-15,18-19,21-22H2,1-5H3/t25?,26-,30?,31?,40?/m0/s1.
What are the key properties of 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 898.00 g/mol, XLogP of 8.55, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-[(2S)-2-methoxypropoxy]-8-[[4-[1-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]triazol-4-yl]phenyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170954916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).