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

C40H43F2N5O5 — CID 159270463

IUPACtert-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
SMILESCC(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
InChIInChI=1S/C40H43F2N5O5/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/h9-14,16-18,21,32-33H,7-8,15,19-20,22H2,1-6H3,(H,44,45,48)/t32-,33-/m0/s1
InChIKeyXFAYWADGDHESSI-LQJZCPKCSA-N
MW711.81 g/mol
LogP8.65
Rot. Bonds4

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

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 (PubChem CID 159270463) has the molecular formula C40H43F2N5O5 and a molecular weight of 711.81 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.

Molecular Properties

Compound Nametert-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
PubChem CID159270463
Molecular FormulaC40H43F2N5O5
Molecular Weight711.81 g/mol
Exact Mass711.32
IUPAC Nametert-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
SMILESCC(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
InChIInChI=1S/C40H43F2N5O5/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/h9-14,16-18,21,32-33H,7-8,15,19-20,22H2,1-6H3,(H,44,45,48)/t32-,33-/m0/s1
InChIKeyXFAYWADGDHESSI-LQJZCPKCSA-N
XLogP8.65
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.81
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

Pol I-IN-1
CID 162763942
12-oxo-N-(pyrrolidin-2-ylmethyl)-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763983
N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 162763973
N-[(1-methylpyrrolidin-2-yl)methyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763985
N-[2-(3-fluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 162763997
N-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-11-oxo-12,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,13,15,17-octaene-16-carboxamide
CID 166629152
tert-butyl 3-[(12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carbonyl)amino]azetidine-1-carboxylate
CID 90644351
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide
CID 166635656
N-methyl-N-(1-methylpyrrolidin-3-yl)-12-oxo-12H-benzo[g]pyrido[2,1-b]quinazoline-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118384117
tert-butyl 4,4-difluoro-2-[7-[6-[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2,4-dihydroimidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
CID 137031145
tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-8-fluoro-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate
CID 140810063
tert-butyl N-[(1S)-1-[5-[3-(3,3-difluoropyrrolidin-1-yl)propyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]carbamate
CID 140810064

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?
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 (CID 159270463) 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.
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?
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 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.
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?
The InChIKey is XFAYWADGDHESSI-LQJZCPKCSA-N. The full InChI is InChI=1S/C40H43F2N5O5/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/h9-14,16-18,21,32-33H,7-8,15,19-20,22H2,1-6H3,(H,44,45,48)/t32-,33-/m0/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?
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 has a molecular weight of 711.81 g/mol, XLogP of 8.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 159270463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).