[(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol

C30H31F5N6O3S — CID 168976736

About [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol

[(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol (PubChem CID 168976736) has the molecular formula C30H31F5N6O3S and a molecular weight of 650.67 g/mol. Its IUPAC name is [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol
• PubChem CID: 168976736
• Molecular Formula: C30H31F5N6O3S
• Molecular Weight: 650.67 g/mol
• Exact Mass: 650.21
• IUPAC Name: [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol
• SMILES: C[C@H]1CN2CCCC2(COc2nc(OC3CN[C@H](CO)C3)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)C1
• InChI: InChI=1S/C30H31F5N6O3S/c1-14-9-29(5-2-6-41(29)11-14)13-43-28-39-23-18(26(40-28)44-16-7-15(12-42)37-10-16)8-19(30(33,34)35)21(22(23)32)17-3-4-20(31)25-24(17)38-27(36)45-25/h3-4,8,14-16,37,42H,2,5-7,9-13H2,1H3,(H2,36,38)/t14-,15+,16?,29?/m1/s1
• InChIKey: GTTLUUMFADIPQD-YDUNEFADSA-N
• XLogP: 5.14
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol?

The IUPAC name of [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol (CID 168976736) is [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol.

What is the SMILES notation for [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol?

The canonical SMILES for [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol is C[C@H]1CN2CCCC2(COc2nc(OC3CN[C@H](CO)C3)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)nc45)c(F)c3n2)C1.

What is the InChIKey of [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol?

The InChIKey is GTTLUUMFADIPQD-YDUNEFADSA-N. The full InChI is InChI=1S/C30H31F5N6O3S/c1-14-9-29(5-2-6-41(29)11-14)13-43-28-39-23-18(26(40-28)44-16-7-15(12-42)37-10-16)8-19(30(33,34)35)21(22(23)32)17-3-4-20(31)25-24(17)38-27(36)45-25/h3-4,8,14-16,37,42H,2,5-7,9-13H2,1H3,(H2,36,38)/t14-,15+,16?,29?/m1/s1.

What are the key properties of [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol?

[(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol has a molecular weight of 650.67 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]oxypyrrolidin-2-yl]methanol is sourced from PubChem (CID 168976736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).