4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C28H25ClF6N6O2S — CID 170020224

About 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 170020224) has the molecular formula C28H25ClF6N6O2S and a molecular weight of 659.06 g/mol. Its IUPAC name is 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 170020224
• Molecular Formula: C28H25ClF6N6O2S
• Molecular Weight: 659.06 g/mol
• Exact Mass: 658.14
• IUPAC Name: 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(C(F)(F)F)cc4c(O[C@H]5CNC[C@@H]5F)nc(OCC56CCCN5C[C@H](F)C6)nc4c3Cl)ccc(F)c2s1
• InChI: InChI=1S/C28H25ClF6N6O2S/c29-20-19(13-2-3-16(31)23-22(13)38-25(36)44-23)15(28(33,34)35)6-14-21(20)39-26(40-24(14)43-18-9-37-8-17(18)32)42-11-27-4-1-5-41(27)10-12(30)7-27/h2-3,6,12,17-18,37H,1,4-5,7-11H2,(H2,36,38)/t12-,17+,18+,27?/m1/s1
• InChIKey: TZWQEUGHTFJFLX-BILWYXQCSA-N
• XLogP: 5.94
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.06
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 170020224) is 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(C(F)(F)F)cc4c(O[C@H]5CNC[C@@H]5F)nc(OCC56CCCN5C[C@H](F)C6)nc4c3Cl)ccc(F)c2s1.

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

The InChIKey is TZWQEUGHTFJFLX-BILWYXQCSA-N. The full InChI is InChI=1S/C28H25ClF6N6O2S/c29-20-19(13-2-3-16(31)23-22(13)38-25(36)44-23)15(28(33,34)35)6-14-21(20)39-26(40-24(14)43-18-9-37-8-17(18)32)42-11-27-4-1-5-41(27)10-12(30)7-27/h2-3,6,12,17-18,37H,1,4-5,7-11H2,(H2,36,38)/t12-,17+,18+,27?/m1/s1.

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

4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 659.06 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S,4S)-4-fluoropyrrolidin-3-yl]oxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 170020224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).