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

C30H27F6N7OS — CID 170166005

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

(3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile (PubChem CID 170166005) has the molecular formula C30H27F6N7OS and a molecular weight of 647.65 g/mol. Its IUPAC name is (3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile.

Molecular Properties

• Compound Name: (3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile
• PubChem CID: 170166005
• Molecular Formula: C30H27F6N7OS
• Molecular Weight: 647.65 g/mol
• Exact Mass: 647.19
• IUPAC Name: (3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile
• SMILES: N#C[C@@H]1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C30H27F6N7OS/c31-16-10-29(6-2-8-43(29)13-16)14-44-28-40-23-18(26(41-28)42-7-1-3-15(11-37)12-42)9-19(30(34,35)36)21(22(23)33)17-4-5-20(32)25-24(17)39-27(38)45-25/h4-5,9,15-16H,1-3,6-8,10,12-14H2,(H2,38,39)/t15-,16+,29-/m0/s1
• InChIKey: RFUCTTLGRSDWJS-AJXXGZDZSA-N
• XLogP: 6.48
• TPSA: 104.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.65
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile (CID 170166005) is (3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile.

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

The canonical SMILES for (3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile is N#C[C@@H]1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C1.

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

The InChIKey is RFUCTTLGRSDWJS-AJXXGZDZSA-N. The full InChI is InChI=1S/C30H27F6N7OS/c31-16-10-29(6-2-8-43(29)13-16)14-44-28-40-23-18(26(41-28)42-7-1-3-15(11-37)12-42)9-19(30(34,35)36)21(22(23)33)17-4-5-20(32)25-24(17)39-27(38)45-25/h4-5,9,15-16H,1-3,6-8,10,12-14H2,(H2,38,39)/t15-,16+,29-/m0/s1.

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

(3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile has a molecular weight of 647.65 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 170166005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).