1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C32H31F6N7O2S — CID 176874815

About 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 176874815) has the molecular formula C32H31F6N7O2S and a molecular weight of 691.70 g/mol. Its IUPAC name is 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 176874815
• Molecular Formula: C32H31F6N7O2S
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.22
• IUPAC Name: 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@H]3C[C@@H](F)CN3C3CC3)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C1
• InChI: InChI=1S/C32H31F6N7O2S/c1-3-23(46)44-9-8-17(13-44)43(2)29-20-11-21(32(36,37)38)24(19-6-7-22(34)28-27(19)40-30(39)48-28)25(35)26(20)41-31(42-29)47-14-18-10-15(33)12-45(18)16-4-5-16/h3,6-7,11,15-18H,1,4-5,8-10,12-14H2,2H3,(H2,39,40)/t15-,17-,18+/m1/s1
• InChIKey: IKDCQQBOCJCHKM-NXHRZFHOSA-N
• XLogP: 5.96
• TPSA: 100.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 176874815) is 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@H]3C[C@@H](F)CN3C3CC3)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(C(F)(F)F)cc23)C1.

What is the InChIKey of 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is IKDCQQBOCJCHKM-NXHRZFHOSA-N. The full InChI is InChI=1S/C32H31F6N7O2S/c1-3-23(46)44-9-8-17(13-44)43(2)29-20-11-21(32(36,37)38)24(19-6-7-22(34)28-27(19)40-30(39)48-28)25(35)26(20)41-31(42-29)47-14-18-10-15(33)12-45(18)16-4-5-16/h3,6-7,11,15-18H,1,4-5,8-10,12-14H2,2H3,(H2,39,40)/t15-,17-,18+/m1/s1.

What are the key properties of 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 691.70 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-2-[[(2S,4R)-1-cyclopropyl-4-fluoropyrrolidin-2-yl]methoxy]-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176874815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).