2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H26F7N7O2S — CID 170768887

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768887) has the molecular formula C31H26F7N7O2S and a molecular weight of 693.65 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768887
• Molecular Formula: C31H26F7N7O2S
• Molecular Weight: 693.65 g/mol
• Exact Mass: 693.18
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1C[C@H](COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)c3n2)CC1=O
• InChI: InChI=1S/C31H26F7N7O2S/c1-44-9-13(6-21(44)46)12-47-29-42-25-17(28(43-29)45-10-14-2-3-15(11-45)41-14)7-19(30(33,34)35)23(24(25)31(36,37)38)16-4-5-20(32)26-22(16)18(8-39)27(40)48-26/h4-5,7,13-15,41H,2-3,6,9-12,40H2,1H3/t13-,14?,15?/m1/s1
• InChIKey: AUVGKSCDVLDUAP-WLYUNCDWSA-N
• XLogP: 5.94
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768887) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1C[C@H](COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)c3n2)CC1=O.

What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is AUVGKSCDVLDUAP-WLYUNCDWSA-N. The full InChI is InChI=1S/C31H26F7N7O2S/c1-44-9-13(6-21(44)46)12-47-29-42-25-17(28(43-29)45-10-14-2-3-15(11-45)41-14)7-19(30(33,34)35)23(24(25)31(36,37)38)16-4-5-20(32)26-22(16)18(8-39)27(40)48-26/h4-5,7,13-15,41H,2-3,6,9-12,40H2,1H3/t13-,14?,15?/m1/s1.

What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 693.65 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).