tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate

C26H27ClF2N4O4 — CID 118677620

IUPACtert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)C(F)F)C1CC(c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H27ClF2N4O4/c1-26(2,3)37-25(36)32-14-16(31(4)24(35)21(28)29)13-19(32)22-30-18-12-8-11-17(27)20(18)23(34)33(22)15-9-6-5-7-10-15/h5-12,16,19,21H,13-14H2,1-4H3
InChIKeyMQDUHBRXKMDJPL-UHFFFAOYSA-N
MW532.98 g/mol
LogP4.81
Rot. Bonds4

About tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate

tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate (PubChem CID 118677620) has the molecular formula C26H27ClF2N4O4 and a molecular weight of 532.98 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
PubChem CID118677620
Molecular FormulaC26H27ClF2N4O4
Molecular Weight532.98 g/mol
Exact Mass532.17
IUPAC Nametert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)C(F)F)C1CC(c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H27ClF2N4O4/c1-26(2,3)37-25(36)32-14-16(31(4)24(35)21(28)29)13-19(32)22-30-18-12-8-11-17(27)20(18)23(34)33(22)15-9-6-5-7-10-15/h5-12,16,19,21H,13-14H2,1-4H3
InChIKeyMQDUHBRXKMDJPL-UHFFFAOYSA-N
XLogP4.81
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)azetidine-1-carboxylate
CID 134305806
tert-butyl (2S,4S)-2-[3-(3-aminophenyl)-5-chloro-4-oxoquinazolin-2-yl]-4-fluoropyrrolidine-1-carboxylate
CID 118571802
N-[(3R,5S)-5-[5-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-3-yl]-2,2-difluoro-N-methylacetamide
CID 134305812
tert-butyl (2S)-2-[5-(benzenesulfonyl)-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118678014
(2S)-2-[5-chloro-3-(3-methylphenyl)-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylic acid
CID 175123313
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
tert-butyl 2-[[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]methyl]piperidine-1-carboxylate
CID 118574036
tert-butyl N-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]-N-ethylcarbamate
CID 90237625
2-amino-6-chlorobenzoic acid;5-chloro-2-cyclopentyl-3-(3-methylphenyl)quinazolin-4-one;5-chloro-3-(3-methylphenyl)-2-[(2S)-pyrrolidin-2-yl]quinazolin-4-one;3-methylaniline;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 159001258
tert-butyl 2-[3-(2,6-difluorophenyl)-5-methylsulfonyl-4-oxoquinazolin-2-yl]pyrrolidine-1-carboxylate
CID 118677937
2-[2-[(2-amino-6-methoxypyrimidin-4-yl)amino]cyclopropyl]-5-chloro-3-phenylquinazolin-4-one
CID 123311444

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate (CID 118677620) is tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate is CN(C(=O)C(F)F)C1CC(c2nc3cccc(Cl)c3c(=O)n2-c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is MQDUHBRXKMDJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O4/c1-26(2,3)37-25(36)32-14-16(31(4)24(35)21(28)29)13-19(32)22-30-18-12-8-11-17(27)20(18)23(34)33(22)15-9-6-5-7-10-15/h5-12,16,19,21H,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate?
tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 532.98 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-4-[(2,2-difluoroacetyl)-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118677620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).