2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

C31H26F6N6O2S — CID 170767056

About 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170767056) has the molecular formula C31H26F6N6O2S and a molecular weight of 660.64 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170767056
• Molecular Formula: C31H26F6N6O2S
• Molecular Weight: 660.64 g/mol
• Exact Mass: 660.17
• IUPAC Name: 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5C[C@H]6C[C@@H]5CO6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H26F6N6O2S/c32-14-8-30(4-1-5-42(30)10-14)13-45-29-40-25-18(28(41-29)43-11-16-6-15(43)12-44-16)7-20(31(35,36)37)23(24(25)34)17-2-3-21(33)26-22(17)19(9-38)27(39)46-26/h2-3,7,14-16H,1,4-6,8,10-13,39H2/t14-,15-,16-,30+/m1/s1
• InChIKey: UIEVSFJZTBUSGO-TYANFFHKSA-N
• XLogP: 6.20
• TPSA: 100.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.64
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile (CID 170767056) is 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5C[C@H]6C[C@@H]5CO6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is UIEVSFJZTBUSGO-TYANFFHKSA-N. The full InChI is InChI=1S/C31H26F6N6O2S/c32-14-8-30(4-1-5-42(30)10-14)13-45-29-40-25-18(28(41-29)43-11-16-6-15(43)12-44-16)7-20(31(35,36)37)23(24(25)34)17-2-3-21(33)26-22(17)19(9-38)27(39)46-26/h2-3,7,14-16H,1,4-6,8,10-13,39H2/t14-,15-,16-,30+/m1/s1.

What are the key properties of 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 660.64 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170767056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).