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

C27H25F6N5OS — CID 177015092

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

7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (PubChem CID 177015092) has the molecular formula C27H25F6N5OS and a molecular weight of 581.59 g/mol. Its IUPAC name is 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• PubChem CID: 177015092
• Molecular Formula: C27H25F6N5OS
• Molecular Weight: 581.59 g/mol
• Exact Mass: 581.17
• IUPAC Name: 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine
• SMILES: CC(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12
• InChI: InChI=1S/C27H25F6N5OS/c1-12(2)20-15-8-16(27(31,32)33)18(14-4-5-17(29)23-22(14)35-24(34)40-23)19(30)21(15)37-25(36-20)39-11-26-6-3-7-38(26)10-13(28)9-26/h4-5,8,12-13H,3,6-7,9-11H2,1-2H3,(H2,34,35)/t13-,26+/m1/s1
• InChIKey: KSTYWEQXQFDETP-SRGMZFCMSA-N
• XLogP: 6.86
• TPSA: 77.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.59
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine (CID 177015092) is 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is CC(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(C(F)(F)F)cc12.

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

The InChIKey is KSTYWEQXQFDETP-SRGMZFCMSA-N. The full InChI is InChI=1S/C27H25F6N5OS/c1-12(2)20-15-8-16(27(31,32)33)18(14-4-5-17(29)23-22(14)35-24(34)40-23)19(30)21(15)37-25(36-20)39-11-26-6-3-7-38(26)10-13(28)9-26/h4-5,8,12-13H,3,6-7,9-11H2,1-2H3,(H2,34,35)/t13-,26+/m1/s1.

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

7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine has a molecular weight of 581.59 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-propan-2-yl-6-(trifluoromethyl)quinazolin-7-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177015092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).