tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane

C71H80Cl2F4N10O6S4 — CID 159270461

About tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane

tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane (PubChem CID 159270461) has the molecular formula C71H80Cl2F4N10O6S4 and a molecular weight of 1444.65 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane
• PubChem CID: 159270461
• Molecular Formula: C71H80Cl2F4N10O6S4
• Molecular Weight: 1444.65 g/mol
• Exact Mass: 1442.45
• IUPAC Name: tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)nc5c4)ccc3c2)C1.ClCCl.O=c1[nH]c([C@@H]2CC(F)(F)CN2)nc2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S.S.S
• InChI: InChI=1S/C40H43F2N5O5.C30H27F2N5O.CH2Cl2.4H2S/c1-38(2,3)51-36(49)46-15-7-8-32(46)31-19-28(21-43-31)26-12-11-23-16-25(10-9-24(23)17-26)27-13-14-29-30(18-27)44-34(45-35(29)48)33-20-40(41,42)22-47(33)37(50)52-39(4,5)6;31-30(32)14-27(35-16-30)28-36-25-12-21(7-8-23(25)29(38)37-28)19-4-3-18-11-20(6-5-17(18)10-19)22-13-26(34-15-22)24-2-1-9-33-24;2-1-3;;;;/h9-14,16-18,21,32-33H,7-8,15,19-20,22H2,1-6H3,(H,44,45,48);3-8,10-12,15,24,27,33,35H,1-2,9,13-14,16H2,(H,36,37,38);1H2;4*1H2/t32-,33-;24-,27-;;;;;/m00...../s1
• InChIKey: KXQMSNPNFYQUSK-AMOYXLJSSA-N
• XLogP: 15.87
• TPSA: 199.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.65
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane?

The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane (CID 159270461) is tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane.

What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane?

The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc3cc(-c4ccc5c(=O)[nH]c([C@@H]6CC(F)(F)CN6C(=O)OC(C)(C)C)nc5c4)ccc3c2)C1.ClCCl.O=c1[nH]c([C@@H]2CC(F)(F)CN2)nc2cc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6)C5)ccc4c3)ccc12.S.S.S.S.

What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane?

The InChIKey is KXQMSNPNFYQUSK-AMOYXLJSSA-N. The full InChI is InChI=1S/C40H43F2N5O5.C30H27F2N5O.CH2Cl2.4H2S/c1-38(2,3)51-36(49)46-15-7-8-32(46)31-19-28(21-43-31)26-12-11-23-16-25(10-9-24(23)17-26)27-13-14-29-30(18-27)44-34(45-35(29)48)33-20-40(41,42)22-47(33)37(50)52-39(4,5)6;31-30(32)14-27(35-16-30)28-36-25-12-21(7-8-23(25)29(38)37-28)19-4-3-18-11-20(6-5-17(18)10-19)22-13-26(34-15-22)24-2-1-9-33-24;2-1-3;;;;/h9-14,16-18,21,32-33H,7-8,15,19-20,22H2,1-6H3,(H,44,45,48);3-8,10-12,15,24,27,33,35H,1-2,9,13-14,16H2,(H,36,37,38);1H2;4*1H2/t32-,33-;24-,27-;;;;;/m00...../s1.

What are the key properties of tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane?

tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane has a molecular weight of 1444.65 g/mol, XLogP of 15.87, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate;dichloromethane;2-[(2S)-4,4-difluoropyrrolidin-2-yl]-7-[6-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]-3H-quinazolin-4-one;sulfane is sourced from PubChem (CID 159270461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).