1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H32F8N6O2S — CID 166489104

About 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 166489104) has the molecular formula C33H32F8N6O2S and a molecular weight of 728.71 g/mol. Its IUPAC name is 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 166489104
• Molecular Formula: C33H32F8N6O2S
• Molecular Weight: 728.71 g/mol
• Exact Mass: 728.22
• IUPAC Name: 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(C(F)F)nc45)c(C(F)(F)F)cc23)C1.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H20F7N5O2S.C7H12FN/c1-4-16(39)38-8-7-11(10-38)37(2)23-13-9-14(26(31,32)33)17(18(28)19(13)35-25(36-23)40-3)12-5-6-15(27)21-20(12)34-24(41-21)22(29)30;8-6-4-7-2-1-3-9(7)5-6/h4-6,9,11,22H,1,7-8,10H2,2-3H3;6-7H,1-5H2
• InChIKey: GLAULYCRNSCEJG-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 74.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.71
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 166489104) is 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c5sc(C(F)F)nc45)c(C(F)(F)F)cc23)C1.FC1CC2CCCN2C1.

What is the InChIKey of 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is GLAULYCRNSCEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F7N5O2S.C7H12FN/c1-4-16(39)38-8-7-11(10-38)37(2)23-13-9-14(26(31,32)33)17(18(28)19(13)35-25(36-23)40-3)12-5-6-15(27)21-20(12)34-24(41-21)22(29)30;8-6-4-7-2-1-3-9(7)5-6/h4-6,9,11,22H,1,7-8,10H2,2-3H3;6-7H,1-5H2.

What are the key properties of 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 728.71 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-[2-(difluoromethyl)-7-fluoro-1,3-benzothiazol-4-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 166489104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).