2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile

C33H32F7N7OS — CID 176883357

About 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile (PubChem CID 176883357) has the molecular formula C33H32F7N7OS and a molecular weight of 707.72 g/mol. Its IUPAC name is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile
• PubChem CID: 176883357
• Molecular Formula: C33H32F7N7OS
• Molecular Weight: 707.72 g/mol
• Exact Mass: 707.23
• IUPAC Name: 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile
• SMILES: CN1CC[C@H](C(F)F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4c(C(F)(F)F)ccc5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C33H32F7N7OS/c1-32(13-46(2)8-7-20(32)28(36)37)14-48-31-44-27-17(30(45-31)47-11-15-3-4-16(12-47)43-15)9-21(34)25(26(27)35)24-19(33(38,39)40)5-6-22-23(24)18(10-41)29(42)49-22/h5-6,9,15-16,20,28,43H,3-4,7-8,11-14,42H2,1-2H3/t15-,16+,20-,32+/m1/s1
• InChIKey: BWYHPARFJYHKOM-HQYHCVKGSA-N
• XLogP: 6.80
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.72
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile (CID 176883357) is 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile is CN1CC[C@H](C(F)F)[C@](C)(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cc(F)c(-c4c(C(F)(F)F)ccc5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile?

The InChIKey is BWYHPARFJYHKOM-HQYHCVKGSA-N. The full InChI is InChI=1S/C33H32F7N7OS/c1-32(13-46(2)8-7-20(32)28(36)37)14-48-31-44-27-17(30(45-31)47-11-15-3-4-16(12-47)43-15)9-21(34)25(26(27)35)24-19(33(38,39)40)5-6-22-23(24)18(10-41)29(42)49-22/h5-6,9,15-16,20,28,43H,3-4,7-8,11-14,42H2,1-2H3/t15-,16+,20-,32+/m1/s1.

What are the key properties of 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile has a molecular weight of 707.72 g/mol, XLogP of 6.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3S,4S)-4-(difluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-5-(trifluoromethyl)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176883357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).